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Chemical ID: 7102809
Chemical ID:
7102809
Name [?]:
N-[(3-chloro-4,5-dimethoxy-phenyl)methyl]propan-1-amine
SMILES [?]:
CCCNCc1cc(c(c(c1)Cl)OC)OC
InChi [?]:
InChI=1/C12H18ClNO2/c1-4-5-14-8-9-6-10(13)12(16-3)11(7-9)15-2/h6-7,14H,4-5,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,14,2,3,11,7,5,6,10,8,9,12,4,15,13/rA:16nCCCNCCCCCCCClOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s9;s13;s8;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18ClNO2 |
All Atoms: | 34 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.31363 |
Area: | 445.233 |
Solvation: | -3.81719 |
Coulombic: | -24.6718 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 243.73 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.5 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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