3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid

C20H25ClN2O2 — CID 122034136

IUPAC3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid
SMILESCCCN(C)C(CNCc1cccc(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O2/c1-3-11-23(2)19(16-7-9-18(21)10-8-16)14-22-13-15-5-4-6-17(12-15)20(24)25/h4-10,12,19,22H,3,11,13-14H2,1-2H3,(H,24,25)
InChIKeyIDQGLCLUMDRZND-UHFFFAOYSA-N
MW360.89 g/mol
LogP4.21
Rot. Bonds9

About 3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid

3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid (PubChem CID 122034136) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid
PubChem CID122034136
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid
SMILESCCCN(C)C(CNCc1cccc(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O2/c1-3-11-23(2)19(16-7-9-18(21)10-8-16)14-22-13-15-5-4-6-17(12-15)20(24)25/h4-10,12,19,22H,3,11,13-14H2,1-2H3,(H,24,25)
InChIKeyIDQGLCLUMDRZND-UHFFFAOYSA-N
XLogP4.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 122030784
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425
3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
CID 122031405
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid
CID 122031915
3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122030975
3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030281
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
1-(4-chlorophenyl)-N'-[(4-chlorophenyl)methyl]-N,N-diethylethane-1,2-diamine
CID 110826506
3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid
CID 67117598
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid (CID 122034136) is 3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid is CCCN(C)C(CNCc1cccc(C(=O)O)c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid?
The InChIKey is IDQGLCLUMDRZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-3-11-23(2)19(16-7-9-18(21)10-8-16)14-22-13-15-5-4-6-17(12-15)20(24)25/h4-10,12,19,22H,3,11,13-14H2,1-2H3,(H,24,25).
What are the key properties of 3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid?
3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid has a molecular weight of 360.89 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-chlorophenyl)-2-[methyl(propyl)amino]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122034136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).