4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile

C15H18N2 — CID 162368223

IUPAC4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1N1CC2C(C1)C2(C)C
InChIInChI=1S/C15H18N2/c1-10-6-11(7-16)4-5-14(10)17-8-12-13(9-17)15(12,2)3/h4-6,12-13H,8-9H2,1-3H3
InChIKeyDHGSIAASCYCFAM-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.96
Rot. Bonds1

About 4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile

4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile (PubChem CID 162368223) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile
PubChem CID162368223
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1N1CC2C(C1)C2(C)C
InChIInChI=1S/C15H18N2/c1-10-6-11(7-16)4-5-14(10)17-8-12-13(9-17)15(12,2)3/h4-6,12-13H,8-9H2,1-3H3
InChIKeyDHGSIAASCYCFAM-UHFFFAOYSA-N
XLogP2.96
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 133341058
3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile
CID 54934420
3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 54933899
4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile
CID 54934181
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142
3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile
CID 61419266
1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 60930016
3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile
CID 93392703
4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile
CID 61235396
4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile
CID 61176623
4-(2,3-dimethylpiperidin-1-yl)-3-methylbenzonitrile
CID 55040279

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile?
The IUPAC name of 4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile (CID 162368223) is 4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile?
The canonical SMILES for 4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1N1CC2C(C1)C2(C)C.
What is the InChIKey of 4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile?
The InChIKey is DHGSIAASCYCFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-10-6-11(7-16)4-5-14(10)17-8-12-13(9-17)15(12,2)3/h4-6,12-13H,8-9H2,1-3H3.
What are the key properties of 4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile?
4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile has a molecular weight of 226.32 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile is sourced from PubChem (CID 162368223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).