3-(aminomethyl)-3-ethylhexadecan-4-one

C19H39NO — CID 116603894

IUPAC3-(aminomethyl)-3-ethylhexadecan-4-one
SMILESCCCCCCCCCCCCC(=O)C(CC)(CC)CN
InChIInChI=1S/C19H39NO/c1-4-7-8-9-10-11-12-13-14-15-16-18(21)19(5-2,6-3)17-20/h4-17,20H2,1-3H3
InChIKeyKJZRCOFLQMJAJG-UHFFFAOYSA-N
MW297.53 g/mol
LogP5.63
Rot. Bonds15

About 3-(aminomethyl)-3-ethylhexadecan-4-one

3-(aminomethyl)-3-ethylhexadecan-4-one (PubChem CID 116603894) has the molecular formula C19H39NO and a molecular weight of 297.53 g/mol. Its IUPAC name is 3-(aminomethyl)-3-ethylhexadecan-4-one.

Molecular Properties

Compound Name3-(aminomethyl)-3-ethylhexadecan-4-one
PubChem CID116603894
Molecular FormulaC19H39NO
Molecular Weight297.53 g/mol
Exact Mass297.30
IUPAC Name3-(aminomethyl)-3-ethylhexadecan-4-one
SMILESCCCCCCCCCCCCC(=O)C(CC)(CC)CN
InChIInChI=1S/C19H39NO/c1-4-7-8-9-10-11-12-13-14-15-16-18(21)19(5-2,6-3)17-20/h4-17,20H2,1-3H3
InChIKeyKJZRCOFLQMJAJG-UHFFFAOYSA-N
XLogP5.63
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-3-methylhexadecan-4-one
CID 116610959
1-amino-2-hydroxy-2-methyltetradecan-3-one
CID 141154227
(9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione
CID 174702931
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
3-amino-3-methylhexadecan-4-one
CID 116590430
3-ethyl-3-hydroxydecan-4-one
CID 103446891
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
2-fluoro-2-methyldecan-3-one
CID 14645302
N-[3-(aminomethyl)pentan-3-yl]octanamide
CID 63767635
3-amino-3-methylnonan-4-one
CID 116590428
potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride
CID 174412314

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3-ethylhexadecan-4-one?
The IUPAC name of 3-(aminomethyl)-3-ethylhexadecan-4-one (CID 116603894) is 3-(aminomethyl)-3-ethylhexadecan-4-one.
What is the SMILES notation for 3-(aminomethyl)-3-ethylhexadecan-4-one?
The canonical SMILES for 3-(aminomethyl)-3-ethylhexadecan-4-one is CCCCCCCCCCCCC(=O)C(CC)(CC)CN.
What is the InChIKey of 3-(aminomethyl)-3-ethylhexadecan-4-one?
The InChIKey is KJZRCOFLQMJAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO/c1-4-7-8-9-10-11-12-13-14-15-16-18(21)19(5-2,6-3)17-20/h4-17,20H2,1-3H3.
What are the key properties of 3-(aminomethyl)-3-ethylhexadecan-4-one?
3-(aminomethyl)-3-ethylhexadecan-4-one has a molecular weight of 297.53 g/mol, XLogP of 5.63, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3-ethylhexadecan-4-one is sourced from PubChem (CID 116603894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).