1-(3,4-diethylphenyl)hex-1-yn-3-amine

C16H23N — CID 114160798

IUPAC1-(3,4-diethylphenyl)hex-1-yn-3-amine
SMILESCCCC(N)C#Cc1ccc(CC)c(CC)c1
InChIInChI=1S/C16H23N/c1-4-7-16(17)11-9-13-8-10-14(5-2)15(6-3)12-13/h8,10,12,16H,4-7,17H2,1-3H3
InChIKeyDCBXBUOBYPRORD-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.29
Rot. Bonds4

About 1-(3,4-diethylphenyl)hex-1-yn-3-amine

1-(3,4-diethylphenyl)hex-1-yn-3-amine (PubChem CID 114160798) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-(3,4-diethylphenyl)hex-1-yn-3-amine.

Molecular Properties

Compound Name1-(3,4-diethylphenyl)hex-1-yn-3-amine
PubChem CID114160798
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name1-(3,4-diethylphenyl)hex-1-yn-3-amine
SMILESCCCC(N)C#Cc1ccc(CC)c(CC)c1
InChIInChI=1S/C16H23N/c1-4-7-16(17)11-9-13-8-10-14(5-2)15(6-3)12-13/h8,10,12,16H,4-7,17H2,1-3H3
InChIKeyDCBXBUOBYPRORD-UHFFFAOYSA-N
XLogP3.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,4-diethylphenyl)hex-1-yn-3-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethylphenyl)hex-1-yn-3-amine?
The IUPAC name of 1-(3,4-diethylphenyl)hex-1-yn-3-amine (CID 114160798) is 1-(3,4-diethylphenyl)hex-1-yn-3-amine.
What is the SMILES notation for 1-(3,4-diethylphenyl)hex-1-yn-3-amine?
The canonical SMILES for 1-(3,4-diethylphenyl)hex-1-yn-3-amine is CCCC(N)C#Cc1ccc(CC)c(CC)c1.
What is the InChIKey of 1-(3,4-diethylphenyl)hex-1-yn-3-amine?
The InChIKey is DCBXBUOBYPRORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-4-7-16(17)11-9-13-8-10-14(5-2)15(6-3)12-13/h8,10,12,16H,4-7,17H2,1-3H3.
What are the key properties of 1-(3,4-diethylphenyl)hex-1-yn-3-amine?
1-(3,4-diethylphenyl)hex-1-yn-3-amine has a molecular weight of 229.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethylphenyl)hex-1-yn-3-amine is sourced from PubChem (CID 114160798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).