2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid

C13H18ClNO2 — CID 14259258

IUPAC2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-3-9(2)12(13(16)17)15-8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,3,8H2,1-2H3,(H,16,17)
InChIKeySLYWVNZYXUNXBD-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.93
Rot. Bonds6

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

2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid (PubChem CID 14259258) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
PubChem CID14259258
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-3-9(2)12(13(16)17)15-8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,3,8H2,1-2H3,(H,16,17)
InChIKeySLYWVNZYXUNXBD-UHFFFAOYSA-N
XLogP2.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
(2S,3S)-2-[(3-bromo-4-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 120510431
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415188
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
3-methyl-2-[(4-phenylphenyl)methylamino]pentanamide
CID 77328442
(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100106
(2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid
CID 122100310
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid
CID 5005575

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid (CID 14259258) is 2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid is CCC(C)C(NCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid?
The InChIKey is SLYWVNZYXUNXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-9(2)12(13(16)17)15-8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid?
2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid has a molecular weight of 255.74 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 14259258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).