3-[(2-methylphenyl)methylamino]propyl butanoate

C15H23NO2 — CID 82533269

IUPAC3-[(2-methylphenyl)methylamino]propyl butanoate
SMILESCCCC(=O)OCCCNCc1ccccc1C
InChIInChI=1S/C15H23NO2/c1-3-7-15(17)18-11-6-10-16-12-14-9-5-4-8-13(14)2/h4-5,8-9,16H,3,6-7,10-12H2,1-2H3
InChIKeyXNYXWEIVEUTJRV-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.82
Rot. Bonds8

About 3-[(2-methylphenyl)methylamino]propyl butanoate

3-[(2-methylphenyl)methylamino]propyl butanoate (PubChem CID 82533269) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylamino]propyl butanoate.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylamino]propyl butanoate
PubChem CID82533269
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-[(2-methylphenyl)methylamino]propyl butanoate
SMILESCCCC(=O)OCCCNCc1ccccc1C
InChIInChI=1S/C15H23NO2/c1-3-7-15(17)18-11-6-10-16-12-14-9-5-4-8-13(14)2/h4-5,8-9,16H,3,6-7,10-12H2,1-2H3
InChIKeyXNYXWEIVEUTJRV-UHFFFAOYSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(2-methylphenyl)methylamino]propyl butanoate 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-[(2-methoxyphenyl)methylamino]propyl butanoate
CID 82533093
3-[(2-methylphenyl)methylamino]propyl acetate
CID 82533271
N-[(2-methylphenyl)methyl]dodecan-1-amine
CID 60663920
butyl N-[(2-methylphenyl)methyl]carbamate
CID 70509703
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338
3-[(3,4-difluorophenyl)methylamino]propyl butanoate
CID 82532984
3-(propylamino)propyl 3-phenylpropanoate
CID 82532717
3-[(2-methylphenyl)methylamino]-N,N-dipropylpropanamide
CID 109019300
N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide
CID 77029228
methyl 3-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
CID 112609166
dodecyl 3-[(2-methylbenzoyl)amino]propanoate
CID 91710231
hexyl 3-[(2-methylbenzoyl)amino]propanoate
CID 91710225

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylamino]propyl butanoate?
The IUPAC name of 3-[(2-methylphenyl)methylamino]propyl butanoate (CID 82533269) is 3-[(2-methylphenyl)methylamino]propyl butanoate.
What is the SMILES notation for 3-[(2-methylphenyl)methylamino]propyl butanoate?
The canonical SMILES for 3-[(2-methylphenyl)methylamino]propyl butanoate is CCCC(=O)OCCCNCc1ccccc1C.
What is the InChIKey of 3-[(2-methylphenyl)methylamino]propyl butanoate?
The InChIKey is XNYXWEIVEUTJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-7-15(17)18-11-6-10-16-12-14-9-5-4-8-13(14)2/h4-5,8-9,16H,3,6-7,10-12H2,1-2H3.
What are the key properties of 3-[(2-methylphenyl)methylamino]propyl butanoate?
3-[(2-methylphenyl)methylamino]propyl butanoate has a molecular weight of 249.35 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylamino]propyl butanoate is sourced from PubChem (CID 82533269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).