4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine

C20H27N — CID 10564794

IUPAC4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine
SMILESCCCN(CCC)C1CC=C(C#Cc2ccccc2)CC1
InChIInChI=1S/C20H27N/c1-3-16-21(17-4-2)20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18/h5-9,12,20H,3-4,13-17H2,1-2H3
InChIKeyQQFDMLZEFWKHHH-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.64
Rot. Bonds5

About 4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine

4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine (PubChem CID 10564794) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is 4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine
PubChem CID10564794
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC Name4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine
SMILESCCCN(CCC)C1CC=C(C#Cc2ccccc2)CC1
InChIInChI=1S/C20H27N/c1-3-16-21(17-4-2)20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18/h5-9,12,20H,3-4,13-17H2,1-2H3
InChIKeyQQFDMLZEFWKHHH-UHFFFAOYSA-N
XLogP4.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-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 4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine?
The IUPAC name of 4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine (CID 10564794) is 4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine.
What is the SMILES notation for 4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine?
The canonical SMILES for 4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine is CCCN(CCC)C1CC=C(C#Cc2ccccc2)CC1.
What is the InChIKey of 4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine?
The InChIKey is QQFDMLZEFWKHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N/c1-3-16-21(17-4-2)20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18/h5-9,12,20H,3-4,13-17H2,1-2H3.
What are the key properties of 4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine?
4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine has a molecular weight of 281.44 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethynyl)-N,N-dipropylcyclohex-3-en-1-amine is sourced from PubChem (CID 10564794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).