(2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine

C25H34N2 — CID 164948672

IUPAC(2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine
SMILESCC(C)=CCC/C(C)=C/CNCCCC(c1ccccc1)c1cccnc1
InChIInChI=1S/C25H34N2/c1-21(2)10-7-11-22(3)16-19-26-17-9-15-25(23-12-5-4-6-13-23)24-14-8-18-27-20-24/h4-6,8,10,12-14,16,18,20,25-26H,7,9,11,15,17,19H2,1-3H3/b22-16+
InChIKeyNUWQZMCIIMEHBH-CJLVFECKSA-N
MW362.56 g/mol
LogP6.28
Rot. Bonds11

About (2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine

(2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine (PubChem CID 164948672) has the molecular formula C25H34N2 and a molecular weight of 362.56 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine
PubChem CID164948672
Molecular FormulaC25H34N2
Molecular Weight362.56 g/mol
Exact Mass362.27
IUPAC Name(2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine
SMILESCC(C)=CCC/C(C)=C/CNCCCC(c1ccccc1)c1cccnc1
InChIInChI=1S/C25H34N2/c1-21(2)10-7-11-22(3)16-19-26-17-9-15-25(23-12-5-4-6-13-23)24-14-8-18-27-20-24/h4-6,8,10,12-14,16,18,20,25-26H,7,9,11,15,17,19H2,1-3H3/b22-16+
InChIKeyNUWQZMCIIMEHBH-CJLVFECKSA-N
XLogP6.28
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine
CID 154963240
11-phenyl-11-pyridin-3-ylundecan-2-one
CID 22444310
N-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)pyridine-3-carboxamide
CID 54306137
1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine
CID 175165479
N'-(3,7,11-trimethyldodeca-2,6,10-trienyl)butane-1,4-diamine
CID 123875955
N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine
CID 147822843
2,6-dimethylnona-2,6-diene;pyridine
CID 174610966
1-hydroxy-3-phenyl-1-(5-phenyl-5-pyridin-3-ylpentyl)thiourea
CID 22444308
1-(1-pyridin-4-ylethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]urea
CID 22154336
3-[(E)-6-(1,3-dioxolan-2-yl)-1-phenylhex-4-enyl]pyridine
CID 22444369
(5E)-6,10-dimethyl-1-phenylundeca-5,9-dien-4-ol
CID 71663930
2-pyridin-4-yl-N-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]acetamide
CID 14834790

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine?
The IUPAC name of (2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine (CID 164948672) is (2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine.
What is the SMILES notation for (2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine?
The canonical SMILES for (2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine is CC(C)=CCC/C(C)=C/CNCCCC(c1ccccc1)c1cccnc1.
What is the InChIKey of (2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine?
The InChIKey is NUWQZMCIIMEHBH-CJLVFECKSA-N. The full InChI is InChI=1S/C25H34N2/c1-21(2)10-7-11-22(3)16-19-26-17-9-15-25(23-12-5-4-6-13-23)24-14-8-18-27-20-24/h4-6,8,10,12-14,16,18,20,25-26H,7,9,11,15,17,19H2,1-3H3/b22-16+.
What are the key properties of (2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine?
(2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine has a molecular weight of 362.56 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine is sourced from PubChem (CID 164948672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).