3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile

C17H20N2 — CID 116983403

IUPAC3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile
SMILESCc1cc2cc(C(C#N)C(C)C)cc3c2n1CCC3
InChIInChI=1S/C17H20N2/c1-11(2)16(10-18)14-8-13-5-4-6-19-12(3)7-15(9-14)17(13)19/h7-9,11,16H,4-6H2,1-3H3
InChIKeyLIDGHYWOVGFYJX-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.16
Rot. Bonds2

About 3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile

3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile (PubChem CID 116983403) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile
PubChem CID116983403
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile
SMILESCc1cc2cc(C(C#N)C(C)C)cc3c2n1CCC3
InChIInChI=1S/C17H20N2/c1-11(2)16(10-18)14-8-13-5-4-6-19-12(3)7-15(9-14)17(13)19/h7-9,11,16H,4-6H2,1-3H3
InChIKeyLIDGHYWOVGFYJX-UHFFFAOYSA-N
XLogP4.16
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)methanol
CID 116983338
2,2-dimethyl-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)propan-1-amine
CID 116983316
3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline
CID 116983332
2-methyl-6-(4-methylpiperazin-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983374
2-(3,5-dimethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonitrile
CID 102210764
2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile
CID 121210378
3-(1-cyano-2-methylpropyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonitrile
CID 116984416
2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
CID 131864653
2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)butanenitrile
CID 116993482
2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile
CID 116983679
2-(1-benzofuran-6-yl)-3-methylbutanenitrile
CID 54066355
6-bromo-2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 82490376

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile?
The IUPAC name of 3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile (CID 116983403) is 3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile.
What is the SMILES notation for 3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile?
The canonical SMILES for 3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile is Cc1cc2cc(C(C#N)C(C)C)cc3c2n1CCC3.
What is the InChIKey of 3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile?
The InChIKey is LIDGHYWOVGFYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-11(2)16(10-18)14-8-13-5-4-6-19-12(3)7-15(9-14)17(13)19/h7-9,11,16H,4-6H2,1-3H3.
What are the key properties of 3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile?
3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile has a molecular weight of 252.36 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile is sourced from PubChem (CID 116983403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).