N-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine

C22H36N2 — CID 91289694

IUPACN-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine
SMILESCC1=NCCCC2=C1C(C)(N(C)C(C)C1CCCCC1)CC=CC2
InChIInChI=1S/C22H36N2/c1-17-21-20(14-10-16-23-17)13-8-9-15-22(21,3)24(4)18(2)19-11-6-5-7-12-19/h8-9,18-19H,5-7,10-16H2,1-4H3
InChIKeyMWQJCTDBIQYDOI-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.55
Rot. Bonds3

About N-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine

N-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine (PubChem CID 91289694) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is N-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine.

Molecular Properties

Compound NameN-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine
PubChem CID91289694
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC NameN-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine
SMILESCC1=NCCCC2=C1C(C)(N(C)C(C)C1CCCCC1)CC=CC2
InChIInChI=1S/C22H36N2/c1-17-21-20(14-10-16-23-17)13-8-9-15-22(21,3)24(4)18(2)19-11-6-5-7-12-19/h8-9,18-19H,5-7,10-16H2,1-4H3
InChIKeyMWQJCTDBIQYDOI-UHFFFAOYSA-N
XLogP5.55
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7Z)-1-(2-cyclohexylethyl)-4-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene
CID 155347360
(Z)-1-[1-(2-cyclohexylethyl)-2,3,6,7-tetrahydroazepin-4-yl]-6,6-difluoro-N-methylhept-1-en-3-imine
CID 155347505
N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine
CID 123440338
N-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine
CID 134478085
ethane;N-[(Z)-3-ethenyliminohex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine
CID 144654738
ethane;4-ethyl-N-methyl-N-[(Z)-3-[(Z)-prop-1-enyl]iminohex-4-en-2-yl]cyclohexan-1-amine
CID 144654743
ethane;N-[(Z)-3-ethenyliminohex-4-en-2-yl]-4-ethyl-N-methylcyclohexan-1-amine
CID 144654866
ethane;N-[(Z)-3-ethenyliminohex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine
CID 144654877
N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine;ethane
CID 144722003
ethane;N-[(Z)-3-ethenyliminohex-4-en-2-yl]-4-ethyl-N-methylcyclohexan-1-amine
CID 144735001
4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine
CID 144778791
4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene
CID 155347440

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine?
The IUPAC name of N-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine (CID 91289694) is N-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine.
What is the SMILES notation for N-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine?
The canonical SMILES for N-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine is CC1=NCCCC2=C1C(C)(N(C)C(C)C1CCCCC1)CC=CC2.
What is the InChIKey of N-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine?
The InChIKey is MWQJCTDBIQYDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2/c1-17-21-20(14-10-16-23-17)13-8-9-15-22(21,3)24(4)18(2)19-11-6-5-7-12-19/h8-9,18-19H,5-7,10-16H2,1-4H3.
What are the key properties of N-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine?
N-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine has a molecular weight of 328.54 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine is sourced from PubChem (CID 91289694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).