pentyl 4-[hexyl(methyl)amino]benzoate

C19H31NO2 — CID 139769099

IUPACpentyl 4-[hexyl(methyl)amino]benzoate
SMILESCCCCCCN(C)c1ccc(C(=O)OCCCCC)cc1
InChIInChI=1S/C19H31NO2/c1-4-6-8-9-15-20(3)18-13-11-17(12-14-18)19(21)22-16-10-7-5-2/h11-14H,4-10,15-16H2,1-3H3
InChIKeyAERWNXYRXPFHCB-UHFFFAOYSA-N
MW305.46 g/mol
LogP5.05
Rot. Bonds11

About pentyl 4-[hexyl(methyl)amino]benzoate

pentyl 4-[hexyl(methyl)amino]benzoate (PubChem CID 139769099) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is pentyl 4-[hexyl(methyl)amino]benzoate.

Molecular Properties

Compound Namepentyl 4-[hexyl(methyl)amino]benzoate
PubChem CID139769099
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Namepentyl 4-[hexyl(methyl)amino]benzoate
SMILESCCCCCCN(C)c1ccc(C(=O)OCCCCC)cc1
InChIInChI=1S/C19H31NO2/c1-4-6-8-9-15-20(3)18-13-11-17(12-14-18)19(21)22-16-10-7-5-2/h11-14H,4-10,15-16H2,1-3H3
InChIKeyAERWNXYRXPFHCB-UHFFFAOYSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentyl 4-[hexyl(methyl)amino]benzoate 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

octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate
CID 58935184
bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
CID 139952651
2-(dimethylamino)ethyl 4-[butyl(methyl)amino]benzoate
CID 134843847
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953179
hexyl 4-[hexyl(propan-2-yl)amino]benzoate
CID 139788794
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
nitrous acid;octyl 4-(dimethylamino)benzoate
CID 174402955
5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[hexyl(methyl)amino]benzoate?
The IUPAC name of pentyl 4-[hexyl(methyl)amino]benzoate (CID 139769099) is pentyl 4-[hexyl(methyl)amino]benzoate.
What is the SMILES notation for pentyl 4-[hexyl(methyl)amino]benzoate?
The canonical SMILES for pentyl 4-[hexyl(methyl)amino]benzoate is CCCCCCN(C)c1ccc(C(=O)OCCCCC)cc1.
What is the InChIKey of pentyl 4-[hexyl(methyl)amino]benzoate?
The InChIKey is AERWNXYRXPFHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-4-6-8-9-15-20(3)18-13-11-17(12-14-18)19(21)22-16-10-7-5-2/h11-14H,4-10,15-16H2,1-3H3.
What are the key properties of pentyl 4-[hexyl(methyl)amino]benzoate?
pentyl 4-[hexyl(methyl)amino]benzoate has a molecular weight of 305.46 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[hexyl(methyl)amino]benzoate is sourced from PubChem (CID 139769099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).