2-[(5-methylhexan-2-ylamino)methyl]benzoic acid

C15H23NO2 — CID 103252215

IUPAC2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
SMILESCC(C)CCC(C)NCc1ccccc1C(=O)O
InChIInChI=1S/C15H23NO2/c1-11(2)8-9-12(3)16-10-13-6-4-5-7-14(13)15(17)18/h4-7,11-12,16H,8-10H2,1-3H3,(H,17,18)
InChIKeyIULCLYOAOTUOFS-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.30
Rot. Bonds7

About 2-[(5-methylhexan-2-ylamino)methyl]benzoic acid

2-[(5-methylhexan-2-ylamino)methyl]benzoic acid (PubChem CID 103252215) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-[(5-methylhexan-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
PubChem CID103252215
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
SMILESCC(C)CCC(C)NCc1ccccc1C(=O)O
InChIInChI=1S/C15H23NO2/c1-11(2)8-9-12(3)16-10-13-6-4-5-7-14(13)15(17)18/h4-7,11-12,16H,8-10H2,1-3H3,(H,17,18)
InChIKeyIULCLYOAOTUOFS-UHFFFAOYSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(5-methylhexan-2-ylamino)methyl]benzoic 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

methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 43767169
2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
CID 103238312
2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide
CID 88622660
2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
CID 66527773
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258145
2-[(but-3-en-2-ylamino)methyl]benzoic acid
CID 103264945
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258886
N-benzyl-5-methylhexan-2-amine
CID 43177530
2-(5-methylhexyl)benzoic acid
CID 122392323
2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid
CID 103252197
2-(6-methylheptyl)benzoic acid
CID 23133407

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylhexan-2-ylamino)methyl]benzoic acid?
The IUPAC name of 2-[(5-methylhexan-2-ylamino)methyl]benzoic acid (CID 103252215) is 2-[(5-methylhexan-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 2-[(5-methylhexan-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 2-[(5-methylhexan-2-ylamino)methyl]benzoic acid is CC(C)CCC(C)NCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(5-methylhexan-2-ylamino)methyl]benzoic acid?
The InChIKey is IULCLYOAOTUOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11(2)8-9-12(3)16-10-13-6-4-5-7-14(13)15(17)18/h4-7,11-12,16H,8-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[(5-methylhexan-2-ylamino)methyl]benzoic acid?
2-[(5-methylhexan-2-ylamino)methyl]benzoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylhexan-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 103252215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).