4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine

C15H23N — CID 163726327

IUPAC4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine
SMILESC=C(C)/C(C)=C\C1=C(/C=C\C)CCNCC1
InChIInChI=1S/C15H23N/c1-5-6-14-7-9-16-10-8-15(14)11-13(4)12(2)3/h5-6,11,16H,2,7-10H2,1,3-4H3/b6-5-,13-11-
InChIKeyKVXDWMYOGNHLQX-VNWVSWPHSA-N
MW217.36 g/mol
LogP3.76
Rot. Bonds3

About 4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine

4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine (PubChem CID 163726327) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is 4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine
PubChem CID163726327
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine
SMILESC=C(C)/C(C)=C\C1=C(/C=C\C)CCNCC1
InChIInChI=1S/C15H23N/c1-5-6-14-7-9-16-10-8-15(14)11-13(4)12(2)3/h5-6,11,16H,2,7-10H2,1,3-4H3/b6-5-,13-11-
InChIKeyKVXDWMYOGNHLQX-VNWVSWPHSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 53.76
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-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine?
The IUPAC name of 4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine (CID 163726327) is 4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine.
What is the SMILES notation for 4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine?
The canonical SMILES for 4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine is C=C(C)/C(C)=C\C1=C(/C=C\C)CCNCC1.
What is the InChIKey of 4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine?
The InChIKey is KVXDWMYOGNHLQX-VNWVSWPHSA-N. The full InChI is InChI=1S/C15H23N/c1-5-6-14-7-9-16-10-8-15(14)11-13(4)12(2)3/h5-6,11,16H,2,7-10H2,1,3-4H3/b6-5-,13-11-.
What are the key properties of 4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine?
4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine has a molecular weight of 217.36 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine is sourced from PubChem (CID 163726327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).