3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid

C14H20ClNO3 — CID 82327645

IUPAC3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid
SMILESCC(O)CN(Cc1ccccc1Cl)CC(C)C(=O)O
InChIInChI=1S/C14H20ClNO3/c1-10(14(18)19)7-16(8-11(2)17)9-12-5-3-4-6-13(12)15/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19)
InChIKeyUOXINFVQGPRUEV-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.24
Rot. Bonds7

About 3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid

3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid (PubChem CID 82327645) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid
PubChem CID82327645
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid
SMILESCC(O)CN(Cc1ccccc1Cl)CC(C)C(=O)O
InChIInChI=1S/C14H20ClNO3/c1-10(14(18)19)7-16(8-11(2)17)9-12-5-3-4-6-13(12)15/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19)
InChIKeyUOXINFVQGPRUEV-UHFFFAOYSA-N
XLogP2.24
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2-chlorophenyl)methyl-[(2S)-2-hydroxypropyl]amino]propan-2-ol
CID 756928
(2R)-1-[(2-chlorophenyl)methyl-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 756925
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
N-[(2-chlorophenyl)methyl]-N,2-dimethylpropanamide;ethane
CID 143072453
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398
4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82777064
(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067547
3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid
CID 63075087
3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 106865226
3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 114077318
2-[(2-chlorophenyl)methyl-methylamino]-2-phenylacetic acid
CID 61416812
3-[(2-anilino-2-oxoethyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82326580

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid (CID 82327645) is 3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid is CC(O)CN(Cc1ccccc1Cl)CC(C)C(=O)O.
What is the InChIKey of 3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is UOXINFVQGPRUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-10(14(18)19)7-16(8-11(2)17)9-12-5-3-4-6-13(12)15/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid?
3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 285.77 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82327645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).