N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine

C13H17N — CID 89277349

IUPACN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine
SMILESC=C/C=C\C(=C/C)NC1=CCCC=C1
InChIInChI=1S/C13H17N/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13/h3-5,7,9-11,14H,1,6,8H2,2H3/b9-5-,12-4+
InChIKeyDFIBQNYYIVNJBY-WQPWRAGBSA-N
MW187.29 g/mol
LogP3.46
Rot. Bonds4

About N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine

N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine (PubChem CID 89277349) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine
PubChem CID89277349
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC NameN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine
SMILESC=C/C=C\C(=C/C)NC1=CCCC=C1
InChIInChI=1S/C13H17N/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13/h3-5,7,9-11,14H,1,6,8H2,2H3/b9-5-,12-4+
InChIKeyDFIBQNYYIVNJBY-WQPWRAGBSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,2,4,6-Tetramethyl-1,2-dihydropyridine
CID 244970
1,5-Cyclohexadienylamine
CID 20196055
2,6-Dimethylene pyridine
CID 21183536
Trimethyl-dihydro-pyridin
CID 70505081
N-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-amine
CID 162410853
2-Lithiolutidine
CID 129669666
(3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine
CID 142817615
(3Z)-3-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]-N-prop-1-en-2-ylprop-1-en-2-amine
CID 143763393
4,6-Dimethyl-2-methylene-1,2-dihydropyridine
CID 12931743
2,6-Dimethyl-4-methylene-1,4-dihydropyridine
CID 12931746
(3Z)-octa-1,3-dien-3-amine
CID 17800554
N-ethylcyclohexa-1,5-dien-1-amine
CID 18448807

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine (CID 89277349) is N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine is C=C/C=C\C(=C/C)NC1=CCCC=C1.
What is the InChIKey of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine?
The InChIKey is DFIBQNYYIVNJBY-WQPWRAGBSA-N. The full InChI is InChI=1S/C13H17N/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13/h3-5,7,9-11,14H,1,6,8H2,2H3/b9-5-,12-4+.
What are the key properties of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine?
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine has a molecular weight of 187.29 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 89277349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).