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

C13H17N — CID 89173102

IUPACN-[(3E,5Z)-hepta-1,3,5-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,2,6,8H2,1H3/b5-3-,12-9+
InChIKeyJBYNSAWDMNHYCI-FNNBZGKSSA-N
MW187.29 g/mol
LogP3.46
Rot. Bonds4

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

N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-amine (PubChem CID 89173102) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-amine
PubChem CID89173102
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC NameN-[(3E,5Z)-hepta-1,3,5-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,2,6,8H2,1H3/b5-3-,12-9+
InChIKeyJBYNSAWDMNHYCI-FNNBZGKSSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-amine (CID 89173102) is N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-[(3E,5Z)-hepta-1,3,5-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-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-amine?
The InChIKey is JBYNSAWDMNHYCI-FNNBZGKSSA-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,2,6,8H2,1H3/b5-3-,12-9+.
What are the key properties of N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-amine?
N-[(3E,5Z)-hepta-1,3,5-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-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 89173102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).