(E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine

C19H23N — CID 155273895

IUPAC(E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine
SMILESC#CC/C(C)=C(/C)C(=C)c1cccc(/C(C)=C/CN)c1
InChIInChI=1S/C19H23N/c1-6-8-14(2)16(4)17(5)19-10-7-9-18(13-19)15(3)11-12-20/h1,7,9-11,13H,5,8,12,20H2,2-4H3/b15-11+,16-14-
InChIKeyGBMLCYKEHVVVBK-RBYPTUOBSA-N
MW265.40 g/mol
LogP4.42
Rot. Bonds5

About (E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine

(E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine (PubChem CID 155273895) has the molecular formula C19H23N and a molecular weight of 265.40 g/mol. Its IUPAC name is (E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine
PubChem CID155273895
Molecular FormulaC19H23N
Molecular Weight265.40 g/mol
Exact Mass265.18
IUPAC Name(E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine
SMILESC#CC/C(C)=C(/C)C(=C)c1cccc(/C(C)=C/CN)c1
InChIInChI=1S/C19H23N/c1-6-8-14(2)16(4)17(5)19-10-7-9-18(13-19)15(3)11-12-20/h1,7,9-11,13H,5,8,12,20H2,2-4H3/b15-11+,16-14-
InChIKeyGBMLCYKEHVVVBK-RBYPTUOBSA-N
XLogP4.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)but-2-en-1-amine
CID 76996789
3-[3-(difluoromethoxy)phenyl]but-2-en-1-amine
CID 76996884
3-thiophen-3-ylbut-2-en-1-amine
CID 76997053
4-(3-methylphenyl)pent-3-en-1-amine
CID 76996989
(Z)-3-pyridin-4-ylbut-2-en-1-amine
CID 63970722
3-(3-bromophenyl)but-2-en-1-ol
CID 67536690
1,3-bis(but-1-en-2-yl)benzene
CID 19692093
3-(4-phenoxyphenyl)but-2-en-1-amine
CID 54192751
1-[(E)-but-2-en-2-yl]-3-[(3E)-penta-1,3-dien-3-yl]benzene
CID 145141155
(1E,3Z)-4-methyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]hepta-1,3-dien-6-yne-1-thiol
CID 137420223
1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene
CID 143764224
3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine
CID 54185430

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine?
The IUPAC name of (E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine (CID 155273895) is (E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine.
What is the SMILES notation for (E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine?
The canonical SMILES for (E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine is C#CC/C(C)=C(/C)C(=C)c1cccc(/C(C)=C/CN)c1.
What is the InChIKey of (E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine?
The InChIKey is GBMLCYKEHVVVBK-RBYPTUOBSA-N. The full InChI is InChI=1S/C19H23N/c1-6-8-14(2)16(4)17(5)19-10-7-9-18(13-19)15(3)11-12-20/h1,7,9-11,13H,5,8,12,20H2,2-4H3/b15-11+,16-14-.
What are the key properties of (E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine?
(E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine has a molecular weight of 265.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(3Z)-3,4-dimethylhepta-1,3-dien-6-yn-2-yl]phenyl]but-2-en-1-amine is sourced from PubChem (CID 155273895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).