3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid

C16H18N2O2 — CID 168845585

IUPAC3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
SMILESNCc1ccc(CNCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H18N2O2/c17-9-12-4-6-13(7-5-12)10-18-11-14-2-1-3-15(8-14)16(19)20/h1-8,18H,9-11,17H2,(H,19,20)
InChIKeyNAGLYALNUDIOMG-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.13
Rot. Bonds6

About 3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid

3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid (PubChem CID 168845585) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
PubChem CID168845585
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
SMILESNCc1ccc(CNCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H18N2O2/c17-9-12-4-6-13(7-5-12)10-18-11-14-2-1-3-15(8-14)16(19)20/h1-8,18H,9-11,17H2,(H,19,20)
InChIKeyNAGLYALNUDIOMG-UHFFFAOYSA-N
XLogP2.13
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid
CID 166380700
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid
CID 115448296
4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid
CID 122030411
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid (CID 168845585) is 3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid is NCc1ccc(CNCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid?
The InChIKey is NAGLYALNUDIOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-9-12-4-6-13(7-5-12)10-18-11-14-2-1-3-15(8-14)16(19)20/h1-8,18H,9-11,17H2,(H,19,20).
What are the key properties of 3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid?
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 168845585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).