ethyl 4-[heptyl(propan-2-yl)amino]benzoate

C19H31NO2 — CID 139788803

IUPACethyl 4-[heptyl(propan-2-yl)amino]benzoate
SMILESCCCCCCCN(c1ccc(C(=O)OCC)cc1)C(C)C
InChIInChI=1S/C19H31NO2/c1-5-7-8-9-10-15-20(16(3)4)18-13-11-17(12-14-18)19(21)22-6-2/h11-14,16H,5-10,15H2,1-4H3
InChIKeyFCMOGVJUQJRXNE-UHFFFAOYSA-N
MW305.46 g/mol
LogP5.05
Rot. Bonds10

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

ethyl 4-[heptyl(propan-2-yl)amino]benzoate (PubChem CID 139788803) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is ethyl 4-[heptyl(propan-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[heptyl(propan-2-yl)amino]benzoate
PubChem CID139788803
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Nameethyl 4-[heptyl(propan-2-yl)amino]benzoate
SMILESCCCCCCCN(c1ccc(C(=O)OCC)cc1)C(C)C
InChIInChI=1S/C19H31NO2/c1-5-7-8-9-10-15-20(16(3)4)18-13-11-17(12-14-18)19(21)22-6-2/h11-14,16H,5-10,15H2,1-4H3
InChIKeyFCMOGVJUQJRXNE-UHFFFAOYSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
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'}

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Related Compounds

hexyl 4-[hexyl(propan-2-yl)amino]benzoate
CID 139788794
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
pentyl 4-[hexyl(methyl)amino]benzoate
CID 139769099
ethyl 4-octylbenzoate
CID 19591720
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
CID 82317929
bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953179
bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
CID 139952651
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
ethyl 4-(diethoxyamino)benzoate
CID 22239273

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[heptyl(propan-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-[heptyl(propan-2-yl)amino]benzoate (CID 139788803) is ethyl 4-[heptyl(propan-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[heptyl(propan-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[heptyl(propan-2-yl)amino]benzoate is CCCCCCCN(c1ccc(C(=O)OCC)cc1)C(C)C.
What is the InChIKey of ethyl 4-[heptyl(propan-2-yl)amino]benzoate?
The InChIKey is FCMOGVJUQJRXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-5-7-8-9-10-15-20(16(3)4)18-13-11-17(12-14-18)19(21)22-6-2/h11-14,16H,5-10,15H2,1-4H3.
What are the key properties of ethyl 4-[heptyl(propan-2-yl)amino]benzoate?
ethyl 4-[heptyl(propan-2-yl)amino]benzoate has a molecular weight of 305.46 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[heptyl(propan-2-yl)amino]benzoate is sourced from PubChem (CID 139788803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).