1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine

C18H31N — CID 143083252

IUPAC1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine
SMILESC=C/C(=C\C(=C/C)C1(N)CCC(C)CC1)C(C)(C)C
InChIInChI=1S/C18H31N/c1-7-15(17(4,5)6)13-16(8-2)18(19)11-9-14(3)10-12-18/h7-8,13-14H,1,9-12,19H2,2-6H3/b15-13+,16-8+
InChIKeyIBJQEHXQCQMGQF-DHZDYVSMSA-N
MW261.45 g/mol
LogP5.00
Rot. Bonds3

About 1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine

1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine (PubChem CID 143083252) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine
PubChem CID143083252
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine
SMILESC=C/C(=C\C(=C/C)C1(N)CCC(C)CC1)C(C)(C)C
InChIInChI=1S/C18H31N/c1-7-15(17(4,5)6)13-16(8-2)18(19)11-9-14(3)10-12-18/h7-8,13-14H,1,9-12,19H2,2-6H3/b15-13+,16-8+
InChIKeyIBJQEHXQCQMGQF-DHZDYVSMSA-N
XLogP5.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 55.00
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 1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine?
The IUPAC name of 1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine (CID 143083252) is 1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for 1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine?
The canonical SMILES for 1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine is C=C/C(=C\C(=C/C)C1(N)CCC(C)CC1)C(C)(C)C.
What is the InChIKey of 1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine?
The InChIKey is IBJQEHXQCQMGQF-DHZDYVSMSA-N. The full InChI is InChI=1S/C18H31N/c1-7-15(17(4,5)6)13-16(8-2)18(19)11-9-14(3)10-12-18/h7-8,13-14H,1,9-12,19H2,2-6H3/b15-13+,16-8+.
What are the key properties of 1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine?
1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine has a molecular weight of 261.45 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-3-yl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 143083252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).