3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid

C19H20ClNO2 — CID 90150588

IUPAC3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)c(NCc2ccccc2)c1)C1CC1
InChIInChI=1S/C19H20ClNO2/c20-17-9-6-14(10-16(19(22)23)15-7-8-15)11-18(17)21-12-13-4-2-1-3-5-13/h1-6,9,11,15-16,21H,7-8,10,12H2,(H,22,23)
InChIKeyRSNIKHJTSGRQNO-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.61
Rot. Bonds7

About 3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid

3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid (PubChem CID 90150588) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid
PubChem CID90150588
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)c(NCc2ccccc2)c1)C1CC1
InChIInChI=1S/C19H20ClNO2/c20-17-9-6-14(10-16(19(22)23)15-7-8-15)11-18(17)21-12-13-4-2-1-3-5-13/h1-6,9,11,15-16,21H,7-8,10,12H2,(H,22,23)
InChIKeyRSNIKHJTSGRQNO-UHFFFAOYSA-N
XLogP4.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid
CID 67215843
N-benzyl-2-chloro-5-methylaniline
CID 83290853
3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid
CID 79419047
2-cyclopropyl-3-pyridin-4-ylpropanoic acid
CID 83829716
4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid
CID 79418321
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 103038706
5-bromo-2-chloro-N-[(4-cyclopropylphenyl)methyl]aniline
CID 79983845
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805
4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid
CID 6471733

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid (CID 90150588) is 3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid is O=C(O)C(Cc1ccc(Cl)c(NCc2ccccc2)c1)C1CC1.
What is the InChIKey of 3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid?
The InChIKey is RSNIKHJTSGRQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2/c20-17-9-6-14(10-16(19(22)23)15-7-8-15)11-18(17)21-12-13-4-2-1-3-5-13/h1-6,9,11,15-16,21H,7-8,10,12H2,(H,22,23).
What are the key properties of 3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid?
3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid has a molecular weight of 329.83 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzylamino)-4-chlorophenyl]-2-cyclopropylpropanoic acid is sourced from PubChem (CID 90150588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).