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

C15H22ClNO2 — CID 82327706

IUPAC3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid
SMILESCCCCN(Cc1cccc(Cl)c1)CC(C)C(=O)O
InChIInChI=1S/C15H22ClNO2/c1-3-4-8-17(10-12(2)15(18)19)11-13-6-5-7-14(16)9-13/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,18,19)
InChIKeyXVGFQUVQMXBTNK-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.66
Rot. Bonds8

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

3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid (PubChem CID 82327706) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid
PubChem CID82327706
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid
SMILESCCCCN(Cc1cccc(Cl)c1)CC(C)C(=O)O
InChIInChI=1S/C15H22ClNO2/c1-3-4-8-17(10-12(2)15(18)19)11-13-6-5-7-14(16)9-13/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,18,19)
InChIKeyXVGFQUVQMXBTNK-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic 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

3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327701
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 112510600
N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 90144753
3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82327569
3-[(3-chlorophenyl)methyl-(3-methylbutyl)amino]propanoic acid
CID 82327698
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
3-[ethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
CID 62853866
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852593
N-[(3-chlorophenyl)methyl]-N-ethylethanamine
CID 21325551
4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid
CID 122029435
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid (CID 82327706) is 3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid is CCCCN(Cc1cccc(Cl)c1)CC(C)C(=O)O.
What is the InChIKey of 3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid?
The InChIKey is XVGFQUVQMXBTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-3-4-8-17(10-12(2)15(18)19)11-13-6-5-7-14(16)9-13/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid?
3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid has a molecular weight of 283.80 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82327706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).