2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid

C16H19ClN2O2 — CID 43468569

IUPAC2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid
SMILESCc1c(Cl)c(CNC(C(=O)O)C(C)C)nc2ccccc12
InChIInChI=1S/C16H19ClN2O2/c1-9(2)15(16(20)21)18-8-13-14(17)10(3)11-6-4-5-7-12(11)19-13/h4-7,9,15,18H,8H2,1-3H3,(H,20,21)
InChIKeyMASHRIALQYXVLP-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.40
Rot. Bonds5

About 2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid

2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid (PubChem CID 43468569) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid
PubChem CID43468569
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid
SMILESCc1c(Cl)c(CNC(C(=O)O)C(C)C)nc2ccccc12
InChIInChI=1S/C16H19ClN2O2/c1-9(2)15(16(20)21)18-8-13-14(17)10(3)11-6-4-5-7-12(11)19-13/h4-7,9,15,18H,8H2,1-3H3,(H,20,21)
InChIKeyMASHRIALQYXVLP-UHFFFAOYSA-N
XLogP3.40
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid (CID 43468569) is 2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid is Cc1c(Cl)c(CNC(C(=O)O)C(C)C)nc2ccccc12.
What is the InChIKey of 2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid?
The InChIKey is MASHRIALQYXVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-9(2)15(16(20)21)18-8-13-14(17)10(3)11-6-4-5-7-12(11)19-13/h4-7,9,15,18H,8H2,1-3H3,(H,20,21).
What are the key properties of 2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid?
2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid has a molecular weight of 306.79 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43468569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).