7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine

C14H19N — CID 91243509

IUPAC7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine
SMILESC=C(C)C1=C(C(C)=CC)N=CCC=C1C
InChIInChI=1S/C14H19N/c1-6-11(4)14-13(10(2)3)12(5)8-7-9-15-14/h6,8-9H,2,7H2,1,3-5H3
InChIKeyXDJQNLCOHTVICI-UHFFFAOYSA-N
MW201.31 g/mol
LogP4.20
Rot. Bonds2

About 7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine

7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine (PubChem CID 91243509) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine.

Molecular Properties

Compound Name7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine
PubChem CID91243509
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine
SMILESC=C(C)C1=C(C(C)=CC)N=CCC=C1C
InChIInChI=1S/C14H19N/c1-6-11(4)14-13(10(2)3)12(5)8-7-9-15-14/h6,8-9H,2,7H2,1,3-5H3
InChIKeyXDJQNLCOHTVICI-UHFFFAOYSA-N
XLogP4.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,7-ditert-butyl-3H-azepine
CID 14927385
Bis-propylideneaniline
CID 129791915
N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine
CID 163986819
7-Fluoro-6,8-dimethyl-3,4-dihydroazocine
CID 164175866
4,7-di(propan-2-yl)-3H-azepine
CID 11819584
6-propyl-3H-azepine
CID 53671035
N-(6-propylidenecyclohexa-1,3-dien-1-yl)propan-1-imine
CID 53831115
3-Azatricyclo[9.4.0.02,7]pentadeca-1,3,6,8,10,12,14-heptaene
CID 57322998
8-cyclohex-2-en-1-ylidene-3H-azocine
CID 57325378
4-Methyl-3,6-dihydrocyclopenta[b]pyrrole
CID 57742402
5-(cyclopenta-2,4-dien-1-ylidenemethyl)-4-methyl-3H-pyrrole
CID 59839732
N-(6-methylcyclohexa-1,5-dien-1-yl)ethanimine
CID 68266833

Frequently Asked Questions

What is the IUPAC name of 7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine?
The IUPAC name of 7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine (CID 91243509) is 7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine.
What is the SMILES notation for 7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine?
The canonical SMILES for 7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine is C=C(C)C1=C(C(C)=CC)N=CCC=C1C.
What is the InChIKey of 7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine?
The InChIKey is XDJQNLCOHTVICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-6-11(4)14-13(10(2)3)12(5)8-7-9-15-14/h6,8-9H,2,7H2,1,3-5H3.
What are the key properties of 7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine?
7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine has a molecular weight of 201.31 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine is sourced from PubChem (CID 91243509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).