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

C16H25N — CID 166879468

IUPAC4-tert-butyl-N-[(3E)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine
SMILESC=C/C(=C\CC)NC1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C16H25N/c1-6-8-14(7-2)17-15-11-9-13(10-12-15)16(3,4)5/h7-11,15,17H,2,6,12H2,1,3-5H3/b14-8+
InChIKeyKMJYFZNQEKODKJ-RIYZIHGNSA-N
MW231.38 g/mol
LogP4.36
Rot. Bonds4

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

4-tert-butyl-N-[(3E)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine (PubChem CID 166879468) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3E)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-[(3E)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine
PubChem CID166879468
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name4-tert-butyl-N-[(3E)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine
SMILESC=C/C(=C\CC)NC1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C16H25N/c1-6-8-14(7-2)17-15-11-9-13(10-12-15)16(3,4)5/h7-11,15,17H,2,6,12H2,1,3-5H3/b14-8+
InChIKeyKMJYFZNQEKODKJ-RIYZIHGNSA-N
XLogP4.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.36
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)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-tert-butyl-N-[(3E)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine (CID 166879468) is 4-tert-butyl-N-[(3E)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-tert-butyl-N-[(3E)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-tert-butyl-N-[(3E)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine is C=C/C(=C\CC)NC1C=CC(C(C)(C)C)=CC1.
What is the InChIKey of 4-tert-butyl-N-[(3E)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine?
The InChIKey is KMJYFZNQEKODKJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H25N/c1-6-8-14(7-2)17-15-11-9-13(10-12-15)16(3,4)5/h7-11,15,17H,2,6,12H2,1,3-5H3/b14-8+.
What are the key properties of 4-tert-butyl-N-[(3E)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine?
4-tert-butyl-N-[(3E)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine has a molecular weight of 231.38 g/mol, XLogP of 4.36, 4 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)-hexa-1,3-dien-3-yl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 166879468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).