ethyl 4-(1-aminohexyl)benzoate

C15H23NO2 — CID 57209566

IUPACethyl 4-(1-aminohexyl)benzoate
SMILESCCCCCC(N)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H23NO2/c1-3-5-6-7-14(16)12-8-10-13(11-9-12)15(17)18-4-2/h8-11,14H,3-7,16H2,1-2H3
InChIKeyIGAHMVFXOYOWQV-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.44
Rot. Bonds7

About ethyl 4-(1-aminohexyl)benzoate

ethyl 4-(1-aminohexyl)benzoate (PubChem CID 57209566) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 4-(1-aminohexyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-aminohexyl)benzoate
PubChem CID57209566
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 4-(1-aminohexyl)benzoate
SMILESCCCCCC(N)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H23NO2/c1-3-5-6-7-14(16)12-8-10-13(11-9-12)15(17)18-4-2/h8-11,14H,3-7,16H2,1-2H3
InChIKeyIGAHMVFXOYOWQV-UHFFFAOYSA-N
XLogP3.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
ethyl 4-(1-hydrazinylpentyl)benzoate
CID 58856235
ethyl 4-(1-hydroxybutyl)benzoate
CID 67981039
methyl 4-[(1R)-1,5-diaminopentyl]benzoate
CID 171212670
propan-2-yl 4-(1-amino-6-methylheptyl)benzoate
CID 67327870
propan-2-yl 4-[(1R)-1-amino-6-methylheptyl]benzoate
CID 58353265
ethyl 4-(hexadecan-3-ylamino)benzoate
CID 23457806
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508
1-(4-ethylphenyl)decan-1-amine
CID 63412475
4-(1-aminododecyl)phenol
CID 174770403

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-aminohexyl)benzoate?
The IUPAC name of ethyl 4-(1-aminohexyl)benzoate (CID 57209566) is ethyl 4-(1-aminohexyl)benzoate.
What is the SMILES notation for ethyl 4-(1-aminohexyl)benzoate?
The canonical SMILES for ethyl 4-(1-aminohexyl)benzoate is CCCCCC(N)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(1-aminohexyl)benzoate?
The InChIKey is IGAHMVFXOYOWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-5-6-7-14(16)12-8-10-13(11-9-12)15(17)18-4-2/h8-11,14H,3-7,16H2,1-2H3.
What are the key properties of ethyl 4-(1-aminohexyl)benzoate?
ethyl 4-(1-aminohexyl)benzoate has a molecular weight of 249.35 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-aminohexyl)benzoate is sourced from PubChem (CID 57209566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).