(2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine

C17H27N — CID 121373983

IUPAC(2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine
SMILESCC(C)(C)C(=C\C=C\CN)/C=C/C1=CCCCC1
InChIInChI=1S/C17H27N/c1-17(2,3)16(11-7-8-14-18)13-12-15-9-5-4-6-10-15/h7-9,11-13H,4-6,10,14,18H2,1-3H3/b8-7+,13-12+,16-11-
InChIKeyRZCQPTPJQUGXOC-NKNDRUNPSA-N
MW245.41 g/mol
LogP4.53
Rot. Bonds4

About (2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine

(2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine (PubChem CID 121373983) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is (2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name(2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine
PubChem CID121373983
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name(2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine
SMILESCC(C)(C)C(=C\C=C\CN)/C=C/C1=CCCCC1
InChIInChI=1S/C17H27N/c1-17(2,3)16(11-7-8-14-18)13-12-15-9-5-4-6-10-15/h7-9,11-13H,4-6,10,14,18H2,1-3H3/b8-7+,13-12+,16-11-
InChIKeyRZCQPTPJQUGXOC-NKNDRUNPSA-N
XLogP4.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.53
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 (2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine?
The IUPAC name of (2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine (CID 121373983) is (2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine.
What is the SMILES notation for (2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine?
The canonical SMILES for (2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine is CC(C)(C)C(=C\C=C\CN)/C=C/C1=CCCCC1.
What is the InChIKey of (2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine?
The InChIKey is RZCQPTPJQUGXOC-NKNDRUNPSA-N. The full InChI is InChI=1S/C17H27N/c1-17(2,3)16(11-7-8-14-18)13-12-15-9-5-4-6-10-15/h7-9,11-13H,4-6,10,14,18H2,1-3H3/b8-7+,13-12+,16-11-.
What are the key properties of (2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine?
(2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine has a molecular weight of 245.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine is sourced from PubChem (CID 121373983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).