3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid

C15H19BrN2O2 — CID 114890164

IUPAC3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNc1ccc(Br)cc1C#N)CC(=O)O
InChIInChI=1S/C15H19BrN2O2/c1-10(2)5-11(6-15(19)20)9-18-14-4-3-13(16)7-12(14)8-17/h3-4,7,10-11,18H,5-6,9H2,1-2H3,(H,19,20)
InChIKeyKUWGJSHWPLDDCJ-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.87
Rot. Bonds7

About 3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid

3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid (PubChem CID 114890164) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid
PubChem CID114890164
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNc1ccc(Br)cc1C#N)CC(=O)O
InChIInChI=1S/C15H19BrN2O2/c1-10(2)5-11(6-15(19)20)9-18-14-4-3-13(16)7-12(14)8-17/h3-4,7,10-11,18H,5-6,9H2,1-2H3,(H,19,20)
InChIKeyKUWGJSHWPLDDCJ-UHFFFAOYSA-N
XLogP3.87
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic 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-[(4-bromo-2-cyanoanilino)methyl]butanoic acid
CID 114890154
3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid
CID 81273613
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
3-(4-bromo-2-cyanoanilino)-2-hydroxypropanamide
CID 106170818
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
N-(4-bromo-2-cyanophenyl)-3,4,4-trimethylpentanamide
CID 82707700
2-(4-bromo-2-cyanoanilino)propanoic acid
CID 82708154
2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
CID 107799360
5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 82708510
2-(4-bromo-2-cyanoanilino)acetamide
CID 58118512
N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
CID 75519932
(3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492868

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid (CID 114890164) is 3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid is CC(C)CC(CNc1ccc(Br)cc1C#N)CC(=O)O.
What is the InChIKey of 3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid?
The InChIKey is KUWGJSHWPLDDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-10(2)5-11(6-15(19)20)9-18-14-4-3-13(16)7-12(14)8-17/h3-4,7,10-11,18H,5-6,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid?
3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid has a molecular weight of 339.23 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 114890164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).