(E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine

C21H23N — CID 144775880

IUPAC(E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine
SMILESC#C/C(NC)=C(/C)c1cccc(Cc2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H23N/c1-6-21(22-5)17(4)20-9-7-8-18(14-20)13-19-11-10-15(2)16(3)12-19/h1,7-12,14,22H,13H2,2-5H3/b21-17+
InChIKeyAVTCPFLGWBZJOI-HEHNFIMWSA-N
MW289.42 g/mol
LogP4.48
Rot. Bonds4

About (E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine

(E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine (PubChem CID 144775880) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is (E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine.

Molecular Properties

Compound Name(E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine
PubChem CID144775880
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name(E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine
SMILESC#C/C(NC)=C(/C)c1cccc(Cc2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H23N/c1-6-21(22-5)17(4)20-9-7-8-18(14-20)13-19-11-10-15(2)16(3)12-19/h1,7-12,14,22H,13H2,2-5H3/b21-17+
InChIKeyAVTCPFLGWBZJOI-HEHNFIMWSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine?
The IUPAC name of (E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine (CID 144775880) is (E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine.
What is the SMILES notation for (E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine?
The canonical SMILES for (E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine is C#C/C(NC)=C(/C)c1cccc(Cc2ccc(C)c(C)c2)c1.
What is the InChIKey of (E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine?
The InChIKey is AVTCPFLGWBZJOI-HEHNFIMWSA-N. The full InChI is InChI=1S/C21H23N/c1-6-21(22-5)17(4)20-9-7-8-18(14-20)13-19-11-10-15(2)16(3)12-19/h1,7-12,14,22H,13H2,2-5H3/b21-17+.
What are the key properties of (E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine?
(E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine has a molecular weight of 289.42 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine is sourced from PubChem (CID 144775880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).