1-(benzylamino)non-8-yn-2-one

C16H21NO — CID 165465735

IUPAC1-(benzylamino)non-8-yn-2-one
SMILESC#CCCCCCC(=O)CNCc1ccccc1
InChIInChI=1S/C16H21NO/c1-2-3-4-5-9-12-16(18)14-17-13-15-10-7-6-8-11-15/h1,6-8,10-11,17H,3-5,9,12-14H2
InChIKeyUWGHJPRCLCBHDO-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.93
Rot. Bonds9

About 1-(benzylamino)non-8-yn-2-one

1-(benzylamino)non-8-yn-2-one (PubChem CID 165465735) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(benzylamino)non-8-yn-2-one.

Molecular Properties

Compound Name1-(benzylamino)non-8-yn-2-one
PubChem CID165465735
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name1-(benzylamino)non-8-yn-2-one
SMILESC#CCCCCCC(=O)CNCc1ccccc1
InChIInChI=1S/C16H21NO/c1-2-3-4-5-9-12-16(18)14-17-13-15-10-7-6-8-11-15/h1,6-8,10-11,17H,3-5,9,12-14H2
InChIKeyUWGHJPRCLCBHDO-UHFFFAOYSA-N
XLogP2.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(benzylamino)butan-2-one
CID 83967308
5-(benzylamino)-4-oxopentanoic acid
CID 141297072
1-phenylundec-10-yne-1,3-dione
CID 86258648
benzyl N-(2-oxohept-6-ynyl)carbamate
CID 165468549
4-phenyl-1-(prop-2-ynylamino)butan-2-one
CID 116589465
1-(benzylamino)-3-chloropropan-2-one
CID 91104942
1-phenyloct-7-yn-4-one
CID 105100787
1-(benzylamino)-4,4-dimethylpentan-2-one
CID 165464983
1-benzyl-3-but-3-ynylurea
CID 56765727
N-[(4-phenylphenyl)methyl]pent-4-yn-1-amine
CID 103701650
heptadec-16-ynoic acid
CID 5312626
6-(hex-5-ynylamino)hexanoic acid
CID 106212008

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)non-8-yn-2-one?
The IUPAC name of 1-(benzylamino)non-8-yn-2-one (CID 165465735) is 1-(benzylamino)non-8-yn-2-one.
What is the SMILES notation for 1-(benzylamino)non-8-yn-2-one?
The canonical SMILES for 1-(benzylamino)non-8-yn-2-one is C#CCCCCCC(=O)CNCc1ccccc1.
What is the InChIKey of 1-(benzylamino)non-8-yn-2-one?
The InChIKey is UWGHJPRCLCBHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-2-3-4-5-9-12-16(18)14-17-13-15-10-7-6-8-11-15/h1,6-8,10-11,17H,3-5,9,12-14H2.
What are the key properties of 1-(benzylamino)non-8-yn-2-one?
1-(benzylamino)non-8-yn-2-one has a molecular weight of 243.35 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)non-8-yn-2-one is sourced from PubChem (CID 165465735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).