4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine

C17H27N — CID 89138171

IUPAC4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine
SMILESC=C/C(=C\CCC)NC1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C17H27N/c1-6-8-9-15(7-2)18-16-12-10-14(11-13-16)17(3,4)5/h7,9-12,16,18H,2,6,8,13H2,1,3-5H3/b15-9+
InChIKeyBZMPPJATDBMJPD-OQLLNIDSSA-N
MW245.41 g/mol
LogP4.75
Rot. Bonds5

About 4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine

4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine (PubChem CID 89138171) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine
PubChem CID89138171
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine
SMILESC=C/C(=C\CCC)NC1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C17H27N/c1-6-8-9-15(7-2)18-16-12-10-14(11-13-16)17(3,4)5/h7,9-12,16,18H,2,6,8,13H2,1,3-5H3/b15-9+
InChIKeyBZMPPJATDBMJPD-OQLLNIDSSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.75
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 4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine (CID 89138171) is 4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine is C=C/C(=C\CCC)NC1C=CC(C(C)(C)C)=CC1.
What is the InChIKey of 4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine?
The InChIKey is BZMPPJATDBMJPD-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H27N/c1-6-8-9-15(7-2)18-16-12-10-14(11-13-16)17(3,4)5/h7,9-12,16,18H,2,6,8,13H2,1,3-5H3/b15-9+.
What are the key properties of 4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine?
4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine has a molecular weight of 245.41 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 89138171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).