3-(aminomethyl)-3-methylhexadecan-4-one

C18H37NO — CID 116610959

IUPAC3-(aminomethyl)-3-methylhexadecan-4-one
SMILESCCCCCCCCCCCCC(=O)C(C)(CC)CN
InChIInChI=1S/C18H37NO/c1-4-6-7-8-9-10-11-12-13-14-15-17(20)18(3,5-2)16-19/h4-16,19H2,1-3H3
InChIKeyKHJZIGLWOVJGEX-UHFFFAOYSA-N
MW283.50 g/mol
LogP5.24
Rot. Bonds14

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

3-(aminomethyl)-3-methylhexadecan-4-one (PubChem CID 116610959) has the molecular formula C18H37NO and a molecular weight of 283.50 g/mol. Its IUPAC name is 3-(aminomethyl)-3-methylhexadecan-4-one.

Molecular Properties

Compound Name3-(aminomethyl)-3-methylhexadecan-4-one
PubChem CID116610959
Molecular FormulaC18H37NO
Molecular Weight283.50 g/mol
Exact Mass283.29
IUPAC Name3-(aminomethyl)-3-methylhexadecan-4-one
SMILESCCCCCCCCCCCCC(=O)C(C)(CC)CN
InChIInChI=1S/C18H37NO/c1-4-6-7-8-9-10-11-12-13-14-15-17(20)18(3,5-2)16-19/h4-16,19H2,1-3H3
InChIKeyKHJZIGLWOVJGEX-UHFFFAOYSA-N
XLogP5.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.50
LogP ≤ 55.24
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

1-amino-2-hydroxy-2-methyltetradecan-3-one
CID 141154227
3-(aminomethyl)-3-ethylhexadecan-4-one
CID 116603894
3-amino-3-methylhexadecan-4-one
CID 116590430
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
3-amino-3-methylnonan-4-one
CID 116590428
5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one
CID 116611006
4-(aminomethyl)-4-methyl-1-propylsulfonylhexan-3-one
CID 106736910
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
2,2-dimethyl-3-oxoundecanamide
CID 139713201
3-ethyl-3-methylundecane-4,5-dione
CID 171060219
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3-methylhexadecan-4-one?
The IUPAC name of 3-(aminomethyl)-3-methylhexadecan-4-one (CID 116610959) is 3-(aminomethyl)-3-methylhexadecan-4-one.
What is the SMILES notation for 3-(aminomethyl)-3-methylhexadecan-4-one?
The canonical SMILES for 3-(aminomethyl)-3-methylhexadecan-4-one is CCCCCCCCCCCCC(=O)C(C)(CC)CN.
What is the InChIKey of 3-(aminomethyl)-3-methylhexadecan-4-one?
The InChIKey is KHJZIGLWOVJGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO/c1-4-6-7-8-9-10-11-12-13-14-15-17(20)18(3,5-2)16-19/h4-16,19H2,1-3H3.
What are the key properties of 3-(aminomethyl)-3-methylhexadecan-4-one?
3-(aminomethyl)-3-methylhexadecan-4-one has a molecular weight of 283.50 g/mol, XLogP of 5.24, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3-methylhexadecan-4-one is sourced from PubChem (CID 116610959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).