4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid

C21H22N2O2 — CID 71239463

IUPAC4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid
SMILESCCCC(Nc1nc2ccccc2cc1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22N2O2/c1-3-6-18(15-9-11-16(12-10-15)21(24)25)22-20-14(2)13-17-7-4-5-8-19(17)23-20/h4-5,7-13,18H,3,6H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyIDMRHKMTNGVDPC-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.19
Rot. Bonds6

About 4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid

4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid (PubChem CID 71239463) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid
PubChem CID71239463
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid
SMILESCCCC(Nc1nc2ccccc2cc1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22N2O2/c1-3-6-18(15-9-11-16(12-10-15)21(24)25)22-20-14(2)13-17-7-4-5-8-19(17)23-20/h4-5,7-13,18H,3,6H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyIDMRHKMTNGVDPC-UHFFFAOYSA-N
XLogP5.19
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylquinolin-2-yl)amino]-2-phenylethanol
CID 63228896
3-methyl-N-octan-4-ylquinolin-2-amine
CID 106026571
2-[(3-methylquinolin-2-yl)amino]propanamide
CID 63229343
methyl 2-[(3-methylquinolin-2-yl)amino]propanoate
CID 63229182
4,4-dimethyl-3-[(3-methylquinolin-2-yl)amino]pentan-1-ol
CID 106350873
1-N,1-N-dimethyl-3-N-(3-methylquinolin-2-yl)butane-1,3-diamine
CID 55173421
(3-methylquinolin-2-yl)urea
CID 141055729
N-(1-methoxypropan-2-yl)-3-methylquinolin-2-amine
CID 63229340
3-hydroxy-N'-(3-methylquinolin-2-yl)-3-phenylbutanehydrazide
CID 110026466
ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[(3-methylquinolin-2-yl)amino]methyl]benzoyl]amino]propanoate
CID 71239546
2-methyl-2-N-(3-methylquinolin-2-yl)butane-1,2-diamine
CID 64550319
N-[(2-ethylphenyl)methyl]-3-methylquinolin-2-amine
CID 64693443

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid?
The IUPAC name of 4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid (CID 71239463) is 4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid.
What is the SMILES notation for 4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid?
The canonical SMILES for 4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid is CCCC(Nc1nc2ccccc2cc1C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid?
The InChIKey is IDMRHKMTNGVDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-3-6-18(15-9-11-16(12-10-15)21(24)25)22-20-14(2)13-17-7-4-5-8-19(17)23-20/h4-5,7-13,18H,3,6H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid?
4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-methylquinolin-2-yl)amino]butyl]benzoic acid is sourced from PubChem (CID 71239463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).