6-ethenyl-2-methyl-7-propyl-4H-azepine

C12H17N — CID 142024691

IUPAC6-ethenyl-2-methyl-7-propyl-4H-azepine
SMILESC=CC1=CCC=C(C)N=C1CCC
InChIInChI=1S/C12H17N/c1-4-7-12-11(5-2)9-6-8-10(3)13-12/h5,8-9H,2,4,6-7H2,1,3H3
InChIKeyJTLDQTAKVYCFBI-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.65
Rot. Bonds3

About 6-ethenyl-2-methyl-7-propyl-4H-azepine

6-ethenyl-2-methyl-7-propyl-4H-azepine (PubChem CID 142024691) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 6-ethenyl-2-methyl-7-propyl-4H-azepine.

Molecular Properties

Compound Name6-ethenyl-2-methyl-7-propyl-4H-azepine
PubChem CID142024691
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name6-ethenyl-2-methyl-7-propyl-4H-azepine
SMILESC=CC1=CCC=C(C)N=C1CCC
InChIInChI=1S/C12H17N/c1-4-7-12-11(5-2)9-6-8-10(3)13-12/h5,8-9H,2,4,6-7H2,1,3H3
InChIKeyJTLDQTAKVYCFBI-UHFFFAOYSA-N
XLogP3.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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4-(6-Fluoronon-1-en-2-yl)-2,7-dimethyl-5-methylideneazepine
CID 169646996
(4E,6Z)-N-[(Z)-but-2-en-2-yl]-5-fluoro-6-methylocta-4,6-dien-3-imine
CID 177040457
(4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-fluoro-6-methylocta-4,6-dien-3-imine
CID 177040437
2-Butylcyclopenta[b]pyrrole
CID 17855694
2-methyl-5H-indole
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7,10-dihydro-6H-benzo[b][1]benzazepine
CID 22063027
1-cyclohexa-1,3-dien-1-yl-N-methylethanimine
CID 59809510
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CID 68004378
9,10-Dihydrodibenz[b,f]azepine
CID 69591429

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-2-methyl-7-propyl-4H-azepine?
The IUPAC name of 6-ethenyl-2-methyl-7-propyl-4H-azepine (CID 142024691) is 6-ethenyl-2-methyl-7-propyl-4H-azepine.
What is the SMILES notation for 6-ethenyl-2-methyl-7-propyl-4H-azepine?
The canonical SMILES for 6-ethenyl-2-methyl-7-propyl-4H-azepine is C=CC1=CCC=C(C)N=C1CCC.
What is the InChIKey of 6-ethenyl-2-methyl-7-propyl-4H-azepine?
The InChIKey is JTLDQTAKVYCFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-4-7-12-11(5-2)9-6-8-10(3)13-12/h5,8-9H,2,4,6-7H2,1,3H3.
What are the key properties of 6-ethenyl-2-methyl-7-propyl-4H-azepine?
6-ethenyl-2-methyl-7-propyl-4H-azepine has a molecular weight of 175.27 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-2-methyl-7-propyl-4H-azepine is sourced from PubChem (CID 142024691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).