3-(aminomethyl)hexadecan-4-one

C17H35NO — CID 116575209

IUPAC3-(aminomethyl)hexadecan-4-one
SMILESCCCCCCCCCCCCC(=O)C(CC)CN
InChIInChI=1S/C17H35NO/c1-3-5-6-7-8-9-10-11-12-13-14-17(19)16(4-2)15-18/h16H,3-15,18H2,1-2H3
InChIKeyDBJATULVTCHICP-UHFFFAOYSA-N
MW269.47 g/mol
LogP4.85
Rot. Bonds14

About 3-(aminomethyl)hexadecan-4-one

3-(aminomethyl)hexadecan-4-one (PubChem CID 116575209) has the molecular formula C17H35NO and a molecular weight of 269.47 g/mol. Its IUPAC name is 3-(aminomethyl)hexadecan-4-one.

Molecular Properties

Compound Name3-(aminomethyl)hexadecan-4-one
PubChem CID116575209
Molecular FormulaC17H35NO
Molecular Weight269.47 g/mol
Exact Mass269.27
IUPAC Name3-(aminomethyl)hexadecan-4-one
SMILESCCCCCCCCCCCCC(=O)C(CC)CN
InChIInChI=1S/C17H35NO/c1-3-5-6-7-8-9-10-11-12-13-14-17(19)16(4-2)15-18/h16H,3-15,18H2,1-2H3
InChIKeyDBJATULVTCHICP-UHFFFAOYSA-N
XLogP4.85
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.47
LogP ≤ 54.85
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

5-ethylpentadecan-6-one
CID 114966402
(2S)-1,2-diaminotetradecan-3-one
CID 94859791
5-ethylundecan-4-one
CID 11687075
13-(2-aminoethyl)pentacosane-12,14-dione
CID 87068334
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
2-ethyl-3-oxoicosanoic acid
CID 57213641
4-amino-3-methylheptadecan-5-one
CID 116552832
trisodium;1,2-diaminooctadecan-3-one;triacetate
CID 173291245
1,2-diamino-3-(hydroxymethyl)henicosan-4-one
CID 121302479
9-silylheptadecane-8,10-dione
CID 175052946
2-hydroxyicosan-3-one
CID 57023276

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)hexadecan-4-one?
The IUPAC name of 3-(aminomethyl)hexadecan-4-one (CID 116575209) is 3-(aminomethyl)hexadecan-4-one.
What is the SMILES notation for 3-(aminomethyl)hexadecan-4-one?
The canonical SMILES for 3-(aminomethyl)hexadecan-4-one is CCCCCCCCCCCCC(=O)C(CC)CN.
What is the InChIKey of 3-(aminomethyl)hexadecan-4-one?
The InChIKey is DBJATULVTCHICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO/c1-3-5-6-7-8-9-10-11-12-13-14-17(19)16(4-2)15-18/h16H,3-15,18H2,1-2H3.
What are the key properties of 3-(aminomethyl)hexadecan-4-one?
3-(aminomethyl)hexadecan-4-one has a molecular weight of 269.47 g/mol, XLogP of 4.85, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)hexadecan-4-one is sourced from PubChem (CID 116575209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).