(3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine

C21H37N — CID 126639651

IUPAC(3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
SMILESC=C(N)C(=C(/C)CCC)/C(C)=C(\C)CC1CCC(C)(C)CC1
InChIInChI=1S/C21H37N/c1-8-9-15(2)20(18(5)22)17(4)16(3)14-19-10-12-21(6,7)13-11-19/h19H,5,8-14,22H2,1-4,6-7H3/b17-16+,20-15-
InChIKeyXTCHYJUQPFYNIM-JMSZFUSSSA-N
MW303.53 g/mol
LogP6.52
Rot. Bonds6

About (3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine

(3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine (PubChem CID 126639651) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is (3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
PubChem CID126639651
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC Name(3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
SMILESC=C(N)C(=C(/C)CCC)/C(C)=C(\C)CC1CCC(C)(C)CC1
InChIInChI=1S/C21H37N/c1-8-9-15(2)20(18(5)22)17(4)16(3)14-19-10-12-21(6,7)13-11-19/h19H,5,8-14,22H2,1-4,6-7H3/b17-16+,20-15-
InChIKeyXTCHYJUQPFYNIM-JMSZFUSSSA-N
XLogP6.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 56.52
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 (3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
The IUPAC name of (3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine (CID 126639651) is (3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
The canonical SMILES for (3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine is C=C(N)C(=C(/C)CCC)/C(C)=C(\C)CC1CCC(C)(C)CC1.
What is the InChIKey of (3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
The InChIKey is XTCHYJUQPFYNIM-JMSZFUSSSA-N. The full InChI is InChI=1S/C21H37N/c1-8-9-15(2)20(18(5)22)17(4)16(3)14-19-10-12-21(6,7)13-11-19/h19H,5,8-14,22H2,1-4,6-7H3/b17-16+,20-15-.
What are the key properties of (3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
(3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine has a molecular weight of 303.53 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-4-(4,4-dimethylcyclohexyl)-3-methylbut-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine is sourced from PubChem (CID 126639651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).