3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid

C16H20N2O2 — CID 79235216

IUPAC3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid
SMILESCc1cc(CNC(C(=O)O)C(C)C)c2ccccc2n1
InChIInChI=1S/C16H20N2O2/c1-10(2)15(16(19)20)17-9-12-8-11(3)18-14-7-5-4-6-13(12)14/h4-8,10,15,17H,9H2,1-3H3,(H,19,20)
InChIKeyPHCGCIRRDJYRGJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.74
Rot. Bonds5

About 3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid

3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid (PubChem CID 79235216) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid
PubChem CID79235216
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid
SMILESCc1cc(CNC(C(=O)O)C(C)C)c2ccccc2n1
InChIInChI=1S/C16H20N2O2/c1-10(2)15(16(19)20)17-9-12-8-11(3)18-14-7-5-4-6-13(12)14/h4-8,10,15,17H,9H2,1-3H3,(H,19,20)
InChIKeyPHCGCIRRDJYRGJ-UHFFFAOYSA-N
XLogP2.74
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 79426193
2-methyl-N-[(2-methylquinolin-4-yl)methyl]pentan-3-amine
CID 78942769
2-(2-methylquinolin-4-yl)acetic acid
CID 79019861
3-[(2-methylquinolin-4-yl)methylamino]butan-1-ol
CID 78998387
2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid
CID 43468569
5-methyl-N-[(2-methylquinolin-4-yl)methyl]hexan-2-amine
CID 78942763
2-methyl-2-[(2-methylquinolin-4-yl)methylamino]propanamide
CID 79234871
4-methyl-3-(quinolin-4-ylmethylamino)pentan-2-one
CID 143524850
3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 83136004
(1S)-N-[(2-methylquinolin-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398233
N-[(2-methylquinolin-4-yl)methyl]-1-pyridin-2-ylethanamine
CID 78943042
3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid
CID 79235361

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid (CID 79235216) is 3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid is Cc1cc(CNC(C(=O)O)C(C)C)c2ccccc2n1.
What is the InChIKey of 3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid?
The InChIKey is PHCGCIRRDJYRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10(2)15(16(19)20)17-9-12-8-11(3)18-14-7-5-4-6-13(12)14/h4-8,10,15,17H,9H2,1-3H3,(H,19,20).
What are the key properties of 3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid?
3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid is sourced from PubChem (CID 79235216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).