(E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine

C20H27N — CID 18333851

IUPAC(E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine
SMILESC=C(CN(C)C/C=C/C#CC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C20H27N/c1-17-11-10-12-19(15-17)18(2)16-21(6)14-9-7-8-13-20(3,4)5/h7,9-12,15H,2,14,16H2,1,3-6H3/b9-7+
InChIKeyUNBBPNCXXWGZHX-VQHVLOKHSA-N
MW281.44 g/mol
LogP4.55
Rot. Bonds5

About (E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine

(E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine (PubChem CID 18333851) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is (E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine
PubChem CID18333851
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC Name(E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine
SMILESC=C(CN(C)C/C=C/C#CC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C20H27N/c1-17-11-10-12-19(15-17)18(2)16-21(6)14-9-7-8-13-20(3,4)5/h7,9-12,15H,2,14,16H2,1,3-6H3/b9-7+
InChIKeyUNBBPNCXXWGZHX-VQHVLOKHSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-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 (E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine (CID 18333851) is (E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine is C=C(CN(C)C/C=C/C#CC(C)(C)C)c1cccc(C)c1.
What is the InChIKey of (E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine?
The InChIKey is UNBBPNCXXWGZHX-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H27N/c1-17-11-10-12-19(15-17)18(2)16-21(6)14-9-7-8-13-20(3,4)5/h7,9-12,15H,2,14,16H2,1,3-6H3/b9-7+.
What are the key properties of (E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine?
(E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine has a molecular weight of 281.44 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 18333851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).