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

C13H18ClNO2 — CID 3280554

IUPAC3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NCc1ccccc1Cl
InChIInChI=1S/C13H18ClNO2/c1-9(2)12(7-13(16)17)15-8-10-5-3-4-6-11(10)14/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyJHNCDPZQEAASGJ-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.93
Rot. Bonds6

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

3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid (PubChem CID 3280554) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid
PubChem CID3280554
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NCc1ccccc1Cl
InChIInChI=1S/C13H18ClNO2/c1-9(2)12(7-13(16)17)15-8-10-5-3-4-6-11(10)14/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyJHNCDPZQEAASGJ-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

(3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid
CID 69229098
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868
3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 43240713
N-[(2-chlorophenyl)methyl]-1-phenylethanamine
CID 2757411
1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
3-(benzhydrylamino)-4-methylpentanoic acid
CID 69228030
N-(1-chloro-3-methylbutan-2-yl)-2-(2-hydroxyphenyl)acetamide
CID 114305332
1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine
CID 107310019
(3R)-3-[(2-chlorophenyl)methylamino]butan-1-ol
CID 103854781
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
(2S)-2-[(2-chlorophenyl)methylamino]-2-phenylacetamide
CID 33401995

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid (CID 3280554) is 3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid is CC(C)C(CC(=O)O)NCc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is JHNCDPZQEAASGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)12(7-13(16)17)15-8-10-5-3-4-6-11(10)14/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid?
3-[(2-chlorophenyl)methylamino]-4-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 3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 3280554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).