3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid

C13H18ClNO3 — CID 166241104

IUPAC3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid
SMILESCOc1ccc(Cl)cc1CNC(C)(C)CC(=O)O
InChIInChI=1S/C13H18ClNO3/c1-13(2,7-12(16)17)15-8-9-6-10(14)4-5-11(9)18-3/h4-6,15H,7-8H2,1-3H3,(H,16,17)
InChIKeyYYTNWYDJSUOHBG-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.69
Rot. Bonds6

About 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid

3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 166241104) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid
PubChem CID166241104
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid
SMILESCOc1ccc(Cl)cc1CNC(C)(C)CC(=O)O
InChIInChI=1S/C13H18ClNO3/c1-13(2,7-12(16)17)15-8-9-6-10(14)4-5-11(9)18-3/h4-6,15H,7-8H2,1-3H3,(H,16,17)
InChIKeyYYTNWYDJSUOHBG-UHFFFAOYSA-N
XLogP2.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 115608043
4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid
CID 116839842
3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672649
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide
CID 112841991
3-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutanamide
CID 104580454
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 87209629
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
CID 4723343
3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670700
2-[4-chloro-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]acetamide
CID 17053993
(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 61143813

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid (CID 166241104) is 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid is COc1ccc(Cl)cc1CNC(C)(C)CC(=O)O.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is YYTNWYDJSUOHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-13(2,7-12(16)17)15-8-9-6-10(14)4-5-11(9)18-3/h4-6,15H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid?
3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 166241104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).