6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine

C13H23N — CID 156727257

IUPAC6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine
SMILESCC/C=C/C1=C(C)NC(C)CCC1C
InChIInChI=1S/C13H23N/c1-5-6-7-13-10(2)8-9-11(3)14-12(13)4/h6-7,10-11,14H,5,8-9H2,1-4H3/b7-6+
InChIKeyIRUCIWVUCZZIAV-VOTSOKGWSA-N
MW193.33 g/mol
LogP3.63
Rot. Bonds2

About 6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine

6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine (PubChem CID 156727257) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine.

Molecular Properties

Compound Name6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine
PubChem CID156727257
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine
SMILESCC/C=C/C1=C(C)NC(C)CCC1C
InChIInChI=1S/C13H23N/c1-5-6-7-13-10(2)8-9-11(3)14-12(13)4/h6-7,10-11,14H,5,8-9H2,1-4H3/b7-6+
InChIKeyIRUCIWVUCZZIAV-VOTSOKGWSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(Z)-but-1-enyl]-4-ethenyl-2-methyl-1,2-dihydropyrrol-5-one
CID 143693552
1,2-bis(ethenyl)-3-ethyl-6-methylcyclohexene
CID 154692074
1,3-dimethyl-2-[(1Z)-penta-1,4-dienyl]cyclopentene
CID 163586300
(3R,6R)-3-ethyl-6-methylpiperidin-2-one
CID 122155636
2-but-1-enyl-1,3-dimethylcyclobutane
CID 123646174
(6R,8S)-4-[(Z)-but-1-enyl]-5,6,8-trimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole
CID 23426268
3-[(Z)-but-1-enyl]-4-ethyl-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole
CID 174282605
4-[(Z)-but-1-enyl]-2,5-dimethyl-3-(2,3,3-trimethylbutyl)-1,3-dihydropyrrol-2-ol
CID 167214357
1,2,3,6-tetramethylcyclohexene
CID 21243938
2-ethyl-1,5-dimethyl-6-propylidenecyclodecane
CID 123384032
2-but-1-enylcyclopenta-1,3-diene
CID 73196654
5-[(Z)-but-1-enyl]-2,3-dimethyl-3,4-dihydropyrazole
CID 155347942

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine?
The IUPAC name of 6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine (CID 156727257) is 6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine.
What is the SMILES notation for 6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine?
The canonical SMILES for 6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine is CC/C=C/C1=C(C)NC(C)CCC1C.
What is the InChIKey of 6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine?
The InChIKey is IRUCIWVUCZZIAV-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H23N/c1-5-6-7-13-10(2)8-9-11(3)14-12(13)4/h6-7,10-11,14H,5,8-9H2,1-4H3/b7-6+.
What are the key properties of 6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine?
6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine has a molecular weight of 193.33 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-1-enyl]-2,5,7-trimethyl-2,3,4,5-tetrahydro-1H-azepine is sourced from PubChem (CID 156727257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).