2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid

C17H18ClNO3 — CID 175181689

IUPAC2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1cc(CNC(CO)C(=O)O)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3/c1-11-8-12(9-19-16(10-20)17(21)22)2-7-15(11)13-3-5-14(18)6-4-13/h2-8,16,19-20H,9-10H2,1H3,(H,21,22)
InChIKeyYLLSSACZCNSWFZ-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.85
Rot. Bonds6

About 2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid

2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175181689) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID175181689
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1cc(CNC(CO)C(=O)O)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3/c1-11-8-12(9-19-16(10-20)17(21)22)2-7-15(11)13-3-5-14(18)6-4-13/h2-8,16,19-20H,9-10H2,1H3,(H,21,22)
InChIKeyYLLSSACZCNSWFZ-UHFFFAOYSA-N
XLogP2.85
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane
CID 145435767
2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 175174509
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 679892
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid
CID 64669963
(2S)-2-[[4-fluoro-3-[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175433866
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
CID 82364737
N-[[4-(4-ethylphenyl)-3-methylphenyl]methyl]propan-2-amine
CID 66480830
2-[(3,4-dimethylphenyl)methylamino]propanoic acid
CID 61499358

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid (CID 175181689) is 2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid is Cc1cc(CNC(CO)C(=O)O)ccc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is YLLSSACZCNSWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-11-8-12(9-19-16(10-20)17(21)22)2-7-15(11)13-3-5-14(18)6-4-13/h2-8,16,19-20H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid?
2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 319.79 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175181689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).