2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine

C13H17N — CID 170260062

IUPAC2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine
SMILESC=C/C=C\C1=NC=CC=CC1CCC
InChIInChI=1S/C13H17N/c1-3-5-10-13-12(8-4-2)9-6-7-11-14-13/h3,5-7,9-12H,1,4,8H2,2H3/b10-5-
InChIKeyTXRSAZVKTMNZQG-YHYXMXQVSA-N
MW187.29 g/mol
LogP3.67
Rot. Bonds4

About 2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine

2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine (PubChem CID 170260062) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine
PubChem CID170260062
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine
SMILESC=C/C=C\C1=NC=CC=CC1CCC
InChIInChI=1S/C13H17N/c1-3-5-10-13-12(8-4-2)9-6-7-11-14-13/h3,5-7,9-12H,1,4,8H2,2H3/b10-5-
InChIKeyTXRSAZVKTMNZQG-YHYXMXQVSA-N
XLogP3.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
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 2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine (CID 170260062) is 2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine is C=C/C=C\C1=NC=CC=CC1CCC.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine?
The InChIKey is TXRSAZVKTMNZQG-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H17N/c1-3-5-10-13-12(8-4-2)9-6-7-11-14-13/h3,5-7,9-12H,1,4,8H2,2H3/b10-5-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine?
2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine has a molecular weight of 187.29 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-3-propyl-3H-azepine is sourced from PubChem (CID 170260062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).