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Chemical ID: 5832487
Chemical ID:
5832487
Name [?]:
2-bromo-6-methoxy-4-(tetrahydrofuran-2-ylmethylaminomethyl)phenol
SMILES [?]:
COc1cc(cc(c1O)Br)CNCC2CCCO2
InChi [?]:
InChI=1/C13H18BrNO3/c1-17-12-6-9(5-11(14)13(12)16)7-15-8-10-3-2-4-18-10/h5-6,10,15-16H,2-4,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,6,4,11,13,5,14,7,3,8,10,12,9,2,18/rA:18cCOCCCCCCOBrCNCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s5;s11;s12;s13;s14;s15;s16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18BrNO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.21973 |
Area: | 469.896 |
Solvation: | -5.52768 |
Coulombic: | -39.2653 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 316.191 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.19 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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