(4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine

C21H31N — CID 156510756

IUPAC(4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine
SMILESC/C=C\C=C(/C)C(CCNC)Cc1cccc(/C=C\CC)c1
InChIInChI=1S/C21H31N/c1-5-7-10-18(3)21(14-15-22-4)17-20-13-9-12-19(16-20)11-8-6-2/h5,7-13,16,21-22H,6,14-15,17H2,1-4H3/b7-5-,11-8-,18-10+
InChIKeyZIHYUFPCNHMTDX-TULRPWLGSA-N
MW297.49 g/mol
LogP5.40
Rot. Bonds9

About (4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine

(4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine (PubChem CID 156510756) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine.

Molecular Properties

Compound Name(4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine
PubChem CID156510756
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine
SMILESC/C=C\C=C(/C)C(CCNC)Cc1cccc(/C=C\CC)c1
InChIInChI=1S/C21H31N/c1-5-7-10-18(3)21(14-15-22-4)17-20-13-9-12-19(16-20)11-8-6-2/h5,7-13,16,21-22H,6,14-15,17H2,1-4H3/b7-5-,11-8-,18-10+
InChIKeyZIHYUFPCNHMTDX-TULRPWLGSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine?
The IUPAC name of (4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine (CID 156510756) is (4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine.
What is the SMILES notation for (4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine?
The canonical SMILES for (4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine is C/C=C\C=C(/C)C(CCNC)Cc1cccc(/C=C\CC)c1.
What is the InChIKey of (4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine?
The InChIKey is ZIHYUFPCNHMTDX-TULRPWLGSA-N. The full InChI is InChI=1S/C21H31N/c1-5-7-10-18(3)21(14-15-22-4)17-20-13-9-12-19(16-20)11-8-6-2/h5,7-13,16,21-22H,6,14-15,17H2,1-4H3/b7-5-,11-8-,18-10+.
What are the key properties of (4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine?
(4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine has a molecular weight of 297.49 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-3-[[3-[(Z)-but-1-enyl]phenyl]methyl]-N,4-dimethylocta-4,6-dien-1-amine is sourced from PubChem (CID 156510756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).