2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one

C14H18N2O — CID 165464916

IUPAC2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one
SMILESC#CCC(=O)C(N)CN(C)Cc1ccccc1
InChIInChI=1S/C14H18N2O/c1-3-7-14(17)13(15)11-16(2)10-12-8-5-4-6-9-12/h1,4-6,8-9,13H,7,10-11,15H2,2H3
InChIKeyHIRWYELEDXHVRC-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.04
Rot. Bonds6

About 2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one

2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one (PubChem CID 165464916) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one.

Molecular Properties

Compound Name2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one
PubChem CID165464916
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one
SMILESC#CCC(=O)C(N)CN(C)Cc1ccccc1
InChIInChI=1S/C14H18N2O/c1-3-7-14(17)13(15)11-16(2)10-12-8-5-4-6-9-12/h1,4-6,8-9,13H,7,10-11,15H2,2H3
InChIKeyHIRWYELEDXHVRC-UHFFFAOYSA-N
XLogP1.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one?
The IUPAC name of 2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one (CID 165464916) is 2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one.
What is the SMILES notation for 2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one?
The canonical SMILES for 2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one is C#CCC(=O)C(N)CN(C)Cc1ccccc1.
What is the InChIKey of 2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one?
The InChIKey is HIRWYELEDXHVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-7-14(17)13(15)11-16(2)10-12-8-5-4-6-9-12/h1,4-6,8-9,13H,7,10-11,15H2,2H3.
What are the key properties of 2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one?
2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one has a molecular weight of 230.31 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[benzyl(methyl)amino]hex-5-yn-3-one is sourced from PubChem (CID 165464916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).