4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine

C14H21N — CID 139362585

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine
SMILESC=C/C(=C\C=C/C)C1=CCCN(C)CC1
InChIInChI=1S/C14H21N/c1-4-6-8-13(5-2)14-9-7-11-15(3)12-10-14/h4-6,8-9H,2,7,10-12H2,1,3H3/b6-4-,13-8+
InChIKeyLWWNQBZNGORHQF-RUMQPUKBSA-N
MW203.33 g/mol
LogP3.33
Rot. Bonds3

About 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine

4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine (PubChem CID 139362585) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine
PubChem CID139362585
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine
SMILESC=C/C(=C\C=C/C)C1=CCCN(C)CC1
InChIInChI=1S/C14H21N/c1-4-6-8-13(5-2)14-9-7-11-15(3)12-10-14/h4-6,8-9H,2,7,10-12H2,1,3H3/b6-4-,13-8+
InChIKeyLWWNQBZNGORHQF-RUMQPUKBSA-N
XLogP3.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.33
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 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine (CID 139362585) is 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine is C=C/C(=C\C=C/C)C1=CCCN(C)CC1.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine?
The InChIKey is LWWNQBZNGORHQF-RUMQPUKBSA-N. The full InChI is InChI=1S/C14H21N/c1-4-6-8-13(5-2)14-9-7-11-15(3)12-10-14/h4-6,8-9H,2,7,10-12H2,1,3H3/b6-4-,13-8+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine?
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine has a molecular weight of 203.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 139362585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).