4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid

C13H19NO2 — CID 112517831

IUPAC4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid
SMILESCc1ccccc1CC(CN)CCC(=O)O
InChIInChI=1S/C13H19NO2/c1-10-4-2-3-5-12(10)8-11(9-14)6-7-13(15)16/h2-5,11H,6-9,14H2,1H3,(H,15,16)
InChIKeyNJEBOGIXJSOJQO-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.98
Rot. Bonds6

About 4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid

4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid (PubChem CID 112517831) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid
PubChem CID112517831
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid
SMILESCc1ccccc1CC(CN)CCC(=O)O
InChIInChI=1S/C13H19NO2/c1-10-4-2-3-5-12(10)8-11(9-14)6-7-13(15)16/h2-5,11H,6-9,14H2,1H3,(H,15,16)
InChIKeyNJEBOGIXJSOJQO-UHFFFAOYSA-N
XLogP1.98
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(aminomethyl)-5-(2-methylphenyl)pentanoic 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

5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentan-1-amine
CID 65096858
2-(2-methylphenyl)acetic acid
CID 67440217
(3R)-3-amino-4-(2-methylphenyl)butanoic acid;hydrochloride
CID 24820268
3-(4-methylphenyl)-2-[(2-methylphenyl)methyl]propan-1-amine
CID 62504004
(3R)-3-hydroxy-4-(2-methylphenyl)butanoic acid
CID 67621465
2-(ethoxymethyl)-3-(2-methylphenyl)propan-1-amine
CID 103984194
2-[(4-ethylphenyl)methyl]-3-(2-methylphenyl)propan-1-amine
CID 63496886
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
2-(aminomethyl)-N,N-dimethyl-3-(2-methylphenyl)propanamide
CID 62081363
2-[(2,3-dichlorophenyl)methyl]-3-(2-methylphenyl)propan-1-amine
CID 107309626
4-[2-(2-methylphenyl)ethylamino]pentanoic acid
CID 79762866
5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
CID 81113888

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid?
The IUPAC name of 4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid (CID 112517831) is 4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid.
What is the SMILES notation for 4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid?
The canonical SMILES for 4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid is Cc1ccccc1CC(CN)CCC(=O)O.
What is the InChIKey of 4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid?
The InChIKey is NJEBOGIXJSOJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10-4-2-3-5-12(10)8-11(9-14)6-7-13(15)16/h2-5,11H,6-9,14H2,1H3,(H,15,16).
What are the key properties of 4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid?
4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid has a molecular weight of 221.30 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid is sourced from PubChem (CID 112517831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).