3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid

C16H22N2O2 — CID 81273613

IUPAC3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid
SMILESCc1cc(NCC(CC(=O)O)CC(C)C)ccc1C#N
InChIInChI=1S/C16H22N2O2/c1-11(2)6-13(8-16(19)20)10-18-15-5-4-14(9-17)12(3)7-15/h4-5,7,11,13,18H,6,8,10H2,1-3H3,(H,19,20)
InChIKeyMNBSNIFAXYSBIO-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.42
Rot. Bonds7

About 3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid

3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid (PubChem CID 81273613) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid
PubChem CID81273613
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid
SMILESCc1cc(NCC(CC(=O)O)CC(C)C)ccc1C#N
InChIInChI=1S/C16H22N2O2/c1-11(2)6-13(8-16(19)20)10-18-15-5-4-14(9-17)12(3)7-15/h4-5,7,11,13,18H,6,8,10H2,1-3H3,(H,19,20)
InChIKeyMNBSNIFAXYSBIO-UHFFFAOYSA-N
XLogP3.42
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4-cyano-3-methylanilino)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

3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid
CID 114890164
3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81066678
4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile
CID 81279522
4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile
CID 81273137
(3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492868
6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid
CID 81274513
2-(4-cyano-3-methylanilino)-3-methylbutanoic acid
CID 81274147
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092
3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid
CID 81273969
4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile
CID 115303800
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100
3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide
CID 163632628

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid (CID 81273613) is 3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid is Cc1cc(NCC(CC(=O)O)CC(C)C)ccc1C#N.
What is the InChIKey of 3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid?
The InChIKey is MNBSNIFAXYSBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(2)6-13(8-16(19)20)10-18-15-5-4-14(9-17)12(3)7-15/h4-5,7,11,13,18H,6,8,10H2,1-3H3,(H,19,20).
What are the key properties of 3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid?
3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 81273613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).