2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane

C15H26ClNO3 — CID 145435767

IUPAC2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane
SMILESCC.CC.Cc1ccc(CNC(CO)C(=O)O)cc1Cl
InChIInChI=1S/C11H14ClNO3.2C2H6/c1-7-2-3-8(4-9(7)12)5-13-10(6-14)11(15)16;2*1-2/h2-4,10,13-14H,5-6H2,1H3,(H,15,16);2*1-2H3
InChIKeyININIENGZKEVHR-UHFFFAOYSA-N
MW303.83 g/mol
LogP3.24
Rot. Bonds5

About 2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane

2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane (PubChem CID 145435767) has the molecular formula C15H26ClNO3 and a molecular weight of 303.83 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane
PubChem CID145435767
Molecular FormulaC15H26ClNO3
Molecular Weight303.83 g/mol
Exact Mass303.16
IUPAC Name2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane
SMILESCC.CC.Cc1ccc(CNC(CO)C(=O)O)cc1Cl
InChIInChI=1S/C11H14ClNO3.2C2H6/c1-7-2-3-8(4-9(7)12)5-13-10(6-14)11(15)16;2*1-2/h2-4,10,13-14H,5-6H2,1H3,(H,15,16);2*1-2H3
InChIKeyININIENGZKEVHR-UHFFFAOYSA-N
XLogP3.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane 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-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid
CID 175181689
2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
CID 82364632
2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid
CID 64669963
2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid
CID 166253483
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
CID 82364737
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
acetic acid;(3-chloro-4-methylphenyl)methanol
CID 71397051
N-[(3-chloro-4-methylphenyl)methyl]-1-methylsulfinylpropan-2-amine
CID 106817133
(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120510685
(2R)-2-[(4-bromo-3-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 122037439
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane (CID 145435767) is 2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane is CC.CC.Cc1ccc(CNC(CO)C(=O)O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane?
The InChIKey is ININIENGZKEVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3.2C2H6/c1-7-2-3-8(4-9(7)12)5-13-10(6-14)11(15)16;2*1-2/h2-4,10,13-14H,5-6H2,1H3,(H,15,16);2*1-2H3.
What are the key properties of 2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane?
2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane has a molecular weight of 303.83 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane is sourced from PubChem (CID 145435767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).