5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine

C11H17N — CID 142113291

IUPAC5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine
SMILESC=CC1=C(C=C)CN(C)CCC1
InChIInChI=1S/C11H17N/c1-4-10-7-6-8-12(3)9-11(10)5-2/h4-5H,1-2,6-9H2,3H3
InChIKeyKUXPUYVOHDCIRP-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.38
Rot. Bonds2

About 5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine

5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine (PubChem CID 142113291) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine
PubChem CID142113291
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine
SMILESC=CC1=C(C=C)CN(C)CCC1
InChIInChI=1S/C11H17N/c1-4-10-7-6-8-12(3)9-11(10)5-2/h4-5H,1-2,6-9H2,3H3
InChIKeyKUXPUYVOHDCIRP-UHFFFAOYSA-N
XLogP2.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methyl-4-vinyl-1,2,3,6-tetrahydro-pyridine
CID 10036134
(N,N-dimethylaminoethyl)cyclopentadiene
CID 12154709
3-cyclopenta-1,3-dien-1-yl-N,N-dimethylpropan-1-amine
CID 12982239
1-Diethylamino-4-methyl-4-hexen
CID 129808165
7-Fluoro-2-propan-2-yl-1,3,4,5-tetrahydrocyclohepta[c]pyridine
CID 91218244
(4Z)-4-[(Z)-1,2-difluoroethenyl]-N,N-dipropylhepta-4,6-dien-1-amine
CID 130243422
N-ethyl-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-N-methylpropan-1-amine
CID 142869610
(2E,5E)-6-fluoro-N,N,7-trimethyl-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dien-1-amine
CID 143030255
2-Ethyl-8-fluoro-1,3,4,5,6,7-hexahydro-2-benzazepine
CID 144144898
1-[(2Z)-3-ethyl-2-(1-fluoroethenyl)penta-2,4-dienyl]piperidine
CID 144301929
N-[(2,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-ethylpropan-1-amine
CID 144347429
1-(2-fluoro-2-methylpropyl)-4-[(3E)-4-methylhexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridine
CID 144859706

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine (CID 142113291) is 5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine is C=CC1=C(C=C)CN(C)CCC1.
What is the InChIKey of 5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine?
The InChIKey is KUXPUYVOHDCIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-4-10-7-6-8-12(3)9-11(10)5-2/h4-5H,1-2,6-9H2,3H3.
What are the key properties of 5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine?
5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine has a molecular weight of 163.26 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(ethenyl)-1-methyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 142113291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).