3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid

C19H24N2O2 — CID 122030784

IUPAC3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
SMILESCc1ccc(C(CNCc2cccc(C(=O)O)c2)N(C)C)cc1
InChIInChI=1S/C19H24N2O2/c1-14-7-9-16(10-8-14)18(21(2)3)13-20-12-15-5-4-6-17(11-15)19(22)23/h4-11,18,20H,12-13H2,1-3H3,(H,22,23)
InChIKeyNCPWGLZQYJWNSF-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.09
Rot. Bonds7

About 3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid

3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 122030784) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
PubChem CID122030784
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
SMILESCc1ccc(C(CNCc2cccc(C(=O)O)c2)N(C)C)cc1
InChIInChI=1S/C19H24N2O2/c1-14-7-9-16(10-8-14)18(21(2)3)13-20-12-15-5-4-6-17(11-15)19(22)23/h4-11,18,20H,12-13H2,1-3H3,(H,22,23)
InChIKeyNCPWGLZQYJWNSF-UHFFFAOYSA-N
XLogP3.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid
CID 122034136
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425
3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
CID 122031405
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
N'-[(3-bromophenyl)methyl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 43180724
3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid
CID 84761692
3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid
CID 122032989
3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid
CID 122031377
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid
CID 108745441
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid
CID 122031754

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid (CID 122030784) is 3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid is Cc1ccc(C(CNCc2cccc(C(=O)O)c2)N(C)C)cc1.
What is the InChIKey of 3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid?
The InChIKey is NCPWGLZQYJWNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-14-7-9-16(10-8-14)18(21(2)3)13-20-12-15-5-4-6-17(11-15)19(22)23/h4-11,18,20H,12-13H2,1-3H3,(H,22,23).
What are the key properties of 3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid?
3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid has a molecular weight of 312.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122030784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).