hexyl 4-[hexyl(propan-2-yl)amino]benzoate

C22H37NO2 — CID 139788794

IUPAChexyl 4-[hexyl(propan-2-yl)amino]benzoate
SMILESCCCCCCOC(=O)c1ccc(N(CCCCCC)C(C)C)cc1
InChIInChI=1S/C22H37NO2/c1-5-7-9-11-17-23(19(3)4)21-15-13-20(14-16-21)22(24)25-18-12-10-8-6-2/h13-16,19H,5-12,17-18H2,1-4H3
InChIKeyFXRHJEHARSSDMV-UHFFFAOYSA-N
MW347.54 g/mol
LogP6.22
Rot. Bonds13

About hexyl 4-[hexyl(propan-2-yl)amino]benzoate

hexyl 4-[hexyl(propan-2-yl)amino]benzoate (PubChem CID 139788794) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is hexyl 4-[hexyl(propan-2-yl)amino]benzoate.

Molecular Properties

Compound Namehexyl 4-[hexyl(propan-2-yl)amino]benzoate
PubChem CID139788794
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Namehexyl 4-[hexyl(propan-2-yl)amino]benzoate
SMILESCCCCCCOC(=O)c1ccc(N(CCCCCC)C(C)C)cc1
InChIInChI=1S/C22H37NO2/c1-5-7-9-11-17-23(19(3)4)21-15-13-20(14-16-21)22(24)25-18-12-10-8-6-2/h13-16,19H,5-12,17-18H2,1-4H3
InChIKeyFXRHJEHARSSDMV-UHFFFAOYSA-N
XLogP6.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[heptyl(propan-2-yl)amino]benzoate
CID 139788803
pentyl 4-[hexyl(methyl)amino]benzoate
CID 139769099
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
CID 139952651
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953179
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[hexyl(propan-2-yl)amino]benzoate?
The IUPAC name of hexyl 4-[hexyl(propan-2-yl)amino]benzoate (CID 139788794) is hexyl 4-[hexyl(propan-2-yl)amino]benzoate.
What is the SMILES notation for hexyl 4-[hexyl(propan-2-yl)amino]benzoate?
The canonical SMILES for hexyl 4-[hexyl(propan-2-yl)amino]benzoate is CCCCCCOC(=O)c1ccc(N(CCCCCC)C(C)C)cc1.
What is the InChIKey of hexyl 4-[hexyl(propan-2-yl)amino]benzoate?
The InChIKey is FXRHJEHARSSDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-5-7-9-11-17-23(19(3)4)21-15-13-20(14-16-21)22(24)25-18-12-10-8-6-2/h13-16,19H,5-12,17-18H2,1-4H3.
What are the key properties of hexyl 4-[hexyl(propan-2-yl)amino]benzoate?
hexyl 4-[hexyl(propan-2-yl)amino]benzoate has a molecular weight of 347.54 g/mol, XLogP of 6.22, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[hexyl(propan-2-yl)amino]benzoate is sourced from PubChem (CID 139788794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).