(3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine

C21H24ClN — CID 143048407

IUPAC(3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine
SMILESC#C/C(=C\C=C(/C)Cl)NC(=C)c1ccc(/C=C/C(C)(C)C)cc1
InChIInChI=1S/C21H24ClN/c1-7-20(13-8-16(2)22)23-17(3)19-11-9-18(10-12-19)14-15-21(4,5)6/h1,8-15,23H,3H2,2,4-6H3/b15-14+,16-8+,20-13+
InChIKeyRVPFZOSUPMYZDW-ZEXKCAMQSA-N
MW325.88 g/mol
LogP5.97
Rot. Bonds5

About (3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine

(3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine (PubChem CID 143048407) has the molecular formula C21H24ClN and a molecular weight of 325.88 g/mol. Its IUPAC name is (3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine.

Molecular Properties

Compound Name(3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine
PubChem CID143048407
Molecular FormulaC21H24ClN
Molecular Weight325.88 g/mol
Exact Mass325.16
IUPAC Name(3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine
SMILESC#C/C(=C\C=C(/C)Cl)NC(=C)c1ccc(/C=C/C(C)(C)C)cc1
InChIInChI=1S/C21H24ClN/c1-7-20(13-8-16(2)22)23-17(3)19-11-9-18(10-12-19)14-15-21(4,5)6/h1,8-15,23H,3H2,2,4-6H3/b15-14+,16-8+,20-13+
InChIKeyRVPFZOSUPMYZDW-ZEXKCAMQSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.88
LogP ≤ 55.97
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

1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-N-ethylethenamine
CID 143048491
N-tert-butyl-4-(3,3-dimethylbut-1-enyl)benzamide
CID 72568780
1-[(E)-3,3-dimethylbut-1-enyl]-4-hex-1-en-2-ylbenzene
CID 143048461
N-(2-chlorophenyl)-4-(3,3-dimethylbut-1-enyl)benzamide
CID 72771533
1-tert-butyl-4-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 22712636
1-[(E)-3,3-dimethylbut-1-enyl]-4-(trifluoromethyl)benzene
CID 22975197
N-benzyl-4-(3,3-dimethylbut-1-enyl)benzamide
CID 85424416
6-(3,3-dimethylbut-1-enyl)-2-[(Z)-3,3-dimethylbut-1-enyl]naphthalene
CID 162123922
4-[(E)-3,3-dimethylbut-1-enyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 59811458
1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene
CID 158437299
1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 59987342
4-(3,3-dimethylbut-1-enyl)-1,2-dimethylbenzene
CID 135010442

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine?
The IUPAC name of (3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine (CID 143048407) is (3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine.
What is the SMILES notation for (3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine?
The canonical SMILES for (3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine is C#C/C(=C\C=C(/C)Cl)NC(=C)c1ccc(/C=C/C(C)(C)C)cc1.
What is the InChIKey of (3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine?
The InChIKey is RVPFZOSUPMYZDW-ZEXKCAMQSA-N. The full InChI is InChI=1S/C21H24ClN/c1-7-20(13-8-16(2)22)23-17(3)19-11-9-18(10-12-19)14-15-21(4,5)6/h1,8-15,23H,3H2,2,4-6H3/b15-14+,16-8+,20-13+.
What are the key properties of (3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine?
(3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine has a molecular weight of 325.88 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-chloro-N-[1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethenyl]hepta-3,5-dien-1-yn-3-amine is sourced from PubChem (CID 143048407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).