1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane

C13H17N — CID 143414844

IUPAC1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane
SMILESCC1C=CC=CC(C23CNCC2C3)=C1
InChIInChI=1S/C13H17N/c1-10-4-2-3-5-11(6-10)13-7-12(13)8-14-9-13/h2-6,10,12,14H,7-9H2,1H3
InChIKeySSLZXLZCIDZZIZ-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.28
Rot. Bonds1

About 1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane

1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane (PubChem CID 143414844) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane
PubChem CID143414844
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane
SMILESCC1C=CC=CC(C23CNCC2C3)=C1
InChIInChI=1S/C13H17N/c1-10-4-2-3-5-11(6-10)13-7-12(13)8-14-9-13/h2-6,10,12,14H,7-9H2,1H3
InChIKeySSLZXLZCIDZZIZ-UHFFFAOYSA-N
XLogP2.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;1-phenyl-3-azabicyclo[3.1.0]hexane
CID 90902808
(5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
CID 90840976
ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane
CID 90850243
ethane;1-phenyl-3-azabicyclo[3.1.0]hexane
CID 90822722
3-methylcyclohepta-1,4,6-trien-1-ol
CID 18714791
1-(2-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane
CID 66671185
(1R)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane
CID 143307302
(1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 154558007
1-(6-methoxynaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 68950658
3-[4-[(1R)-3-azabicyclo[3.1.0]hexan-1-yl]cyclohexa-2,4-dien-1-yl]-1,3-oxazolidin-2-one
CID 70814026
1-(4-phenylphenyl)-3-azabicyclo[3.1.0]hexane
CID 13279027
(5S)-1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane
CID 171379636

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane (CID 143414844) is 1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane is CC1C=CC=CC(C23CNCC2C3)=C1.
What is the InChIKey of 1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is SSLZXLZCIDZZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-10-4-2-3-5-11(6-10)13-7-12(13)8-14-9-13/h2-6,10,12,14H,7-9H2,1H3.
What are the key properties of 1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane?
1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 187.29 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 143414844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).