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Chemical ID: 7972786
Chemical ID:
7972786
Name [?]:
1-(1-methylpyrrol-2-yl)-2-phenoxy-ethanamine
SMILES [?]:
Cn1cccc1[C@H](COc2ccccc2)N
InChi [?]:
InChI=1/C13H16N2O/c1-15-9-5-8-13(15)12(14)10-16-11-6-3-2-4-7-11/h2-9,12H,10,14H2,1H3/t12-/m0/s1
InChi Info:
AuxInfo=1/0/N:1,13,12,14,4,11,15,5,3,8,10,7,6,16,2,9/E:(3,4)(6,7)/it:im/rA:16cCNCCCCCCOCCCCCCN/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s7;/rC:-.0178,1.4608,.0101;.0021,-.0041,.002;.0082,-.7923,-1.1104;.0273,-2.0811,-.7139;.0332,-2.0887,.695;.0234,-.8043,1.1057;.0251,-.3346,2.5376;1.4638,-.2828,3.0556;1.4763,.2722,4.3724;2.7733,.2928,4.7777;3.7721,-.173,3.935;5.0898,-.1505,4.3492;5.4136,.3353,5.6025;4.4199,.7997,6.4444;3.1014,.785,6.0326;-.758,-1.2667,3.3597;
Chemical Details
Atom Count
Formula: | C13H16N2O |
All Atoms: | 32 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.7674 |
Area: | 412.517 |
Solvation: | -2.54553 |
Coulombic: | -26.9812 |
Bond Count [?]
All: | 33 |
Single: | 28 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 216.279 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.09 |
LogP (Chemaxon): | 1.87 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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