1-[benzyl(methyl)amino]-3-hexylnonan-2-one

C23H39NO — CID 129213407

IUPAC1-[benzyl(methyl)amino]-3-hexylnonan-2-one
SMILESCCCCCCC(CCCCCC)C(=O)CN(C)Cc1ccccc1
InChIInChI=1S/C23H39NO/c1-4-6-8-13-17-22(18-14-9-7-5-2)23(25)20-24(3)19-21-15-11-10-12-16-21/h10-12,15-16,22H,4-9,13-14,17-20H2,1-3H3
InChIKeyQZQMFGNQLKAUES-UHFFFAOYSA-N
MW345.57 g/mol
LogP6.24
Rot. Bonds15

About 1-[benzyl(methyl)amino]-3-hexylnonan-2-one

1-[benzyl(methyl)amino]-3-hexylnonan-2-one (PubChem CID 129213407) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]-3-hexylnonan-2-one.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]-3-hexylnonan-2-one
PubChem CID129213407
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Name1-[benzyl(methyl)amino]-3-hexylnonan-2-one
SMILESCCCCCCC(CCCCCC)C(=O)CN(C)Cc1ccccc1
InChIInChI=1S/C23H39NO/c1-4-6-8-13-17-22(18-14-9-7-5-2)23(25)20-24(3)19-21-15-11-10-12-16-21/h10-12,15-16,22H,4-9,13-14,17-20H2,1-3H3
InChIKeyQZQMFGNQLKAUES-UHFFFAOYSA-N
XLogP6.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.57
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[benzyl(methyl)amino]-3-hexylnonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl 2-[benzyl(methyl)amino]acetate
CID 101127570
benzyl 2-decyldodecanoate
CID 129279401
2-benzyldodecanoic acid
CID 14250629
6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 168891946
benzyl 2-propyldecanoate
CID 175305414
3-phenylpropyl 2-heptylundecanoate
CID 129279131
(2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid
CID 139659018
4-phenylbutyl 2-heptylundecanoate
CID 129279311
N-benzyl-N-methylheptan-2-amine
CID 101048002
N-benzyl-N-pentadecan-2-ylpentadecan-2-amine
CID 90045050
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
2-[benzyl(methyl)amino]acetyl chloride
CID 39254606

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]-3-hexylnonan-2-one?
The IUPAC name of 1-[benzyl(methyl)amino]-3-hexylnonan-2-one (CID 129213407) is 1-[benzyl(methyl)amino]-3-hexylnonan-2-one.
What is the SMILES notation for 1-[benzyl(methyl)amino]-3-hexylnonan-2-one?
The canonical SMILES for 1-[benzyl(methyl)amino]-3-hexylnonan-2-one is CCCCCCC(CCCCCC)C(=O)CN(C)Cc1ccccc1.
What is the InChIKey of 1-[benzyl(methyl)amino]-3-hexylnonan-2-one?
The InChIKey is QZQMFGNQLKAUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO/c1-4-6-8-13-17-22(18-14-9-7-5-2)23(25)20-24(3)19-21-15-11-10-12-16-21/h10-12,15-16,22H,4-9,13-14,17-20H2,1-3H3.
What are the key properties of 1-[benzyl(methyl)amino]-3-hexylnonan-2-one?
1-[benzyl(methyl)amino]-3-hexylnonan-2-one has a molecular weight of 345.57 g/mol, XLogP of 6.24, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)amino]-3-hexylnonan-2-one is sourced from PubChem (CID 129213407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).