2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid

C13H18ClNO3 — CID 65055884

IUPAC2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1ccc(O)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H18ClNO3/c1-3-6-13(2,12(17)18)15-8-9-4-5-11(16)10(14)7-9/h4-5,7,15-16H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyVUQALVJNFSDTDV-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.78
Rot. Bonds6

About 2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid

2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid (PubChem CID 65055884) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid
PubChem CID65055884
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1ccc(O)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H18ClNO3/c1-3-6-13(2,12(17)18)15-8-9-4-5-11(16)10(14)7-9/h4-5,7,15-16H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyVUQALVJNFSDTDV-UHFFFAOYSA-N
XLogP2.78
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic 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-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid
CID 83240281
2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid
CID 79791567
2-[(4-bromophenyl)methylamino]-2-methylpentanoic acid
CID 43619765
2-methyl-2-[(3-methylphenyl)methylamino]pentanoic acid
CID 43619529
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid
CID 65055694
2-[[3-(methoxymethyl)phenyl]methylamino]-2-methylpentanoic acid
CID 61342159
2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 62533110
2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid
CID 65055831
[1-(3-chloro-4-hydroxyphenyl)-2-methylpropan-2-yl]carbamic acid
CID 91405796
2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid
CID 114489048
2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid
CID 63882556

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid (CID 65055884) is 2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid is CCCC(C)(NCc1ccc(O)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid?
The InChIKey is VUQALVJNFSDTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-6-13(2,12(17)18)15-8-9-4-5-11(16)10(14)7-9/h4-5,7,15-16H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid?
2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid is sourced from PubChem (CID 65055884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).