2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile

C17H22N2 — CID 61308022

IUPAC2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NC2CC3CCC2C3)cc1
InChIInChI=1S/C17H22N2/c1-17(2,11-18)14-5-7-15(8-6-14)19-16-10-12-3-4-13(16)9-12/h5-8,12-13,16,19H,3-4,9-10H2,1-2H3
InChIKeyIUULYTAKTWDULM-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.09
Rot. Bonds3

About 2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile

2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile (PubChem CID 61308022) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile
PubChem CID61308022
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NC2CC3CCC2C3)cc1
InChIInChI=1S/C17H22N2/c1-17(2,11-18)14-5-7-15(8-6-14)19-16-10-12-3-4-13(16)9-12/h5-8,12-13,16,19H,3-4,9-10H2,1-2H3
InChIKeyIUULYTAKTWDULM-UHFFFAOYSA-N
XLogP4.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R,4S)-N-(4-methylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 124526666
2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile
CID 43674341
2-[4-[(2,6-dimethylcyclohexyl)amino]phenyl]-2-methylpropanenitrile
CID 43674349
(1S,2R,4S)-N-(4-fluorophenyl)bicyclo[2.2.1]heptan-2-amine
CID 124526652
N-(4-fluorophenyl)bicyclo[2.2.1]heptan-2-amine
CID 61310114
N-(3,4-dimethylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 61309908
N-(4-propan-2-yloxyphenyl)bicyclo[2.2.1]heptan-2-amine
CID 61310327
N-(2-bicyclo[2.2.1]heptanyl)-2-methyl-3H-benzimidazol-5-amine
CID 61308992
N-(4-fluoro-3-methylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 62810365
2-methyl-2-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]propanenitrile
CID 62975960
N-(4-propoxyphenyl)bicyclo[2.2.1]heptan-2-amine
CID 55194098
4-(2-bicyclo[2.2.1]heptanylamino)-N-cyclopropylbenzamide
CID 61309160

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile (CID 61308022) is 2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(NC2CC3CCC2C3)cc1.
What is the InChIKey of 2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile?
The InChIKey is IUULYTAKTWDULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-17(2,11-18)14-5-7-15(8-6-14)19-16-10-12-3-4-13(16)9-12/h5-8,12-13,16,19H,3-4,9-10H2,1-2H3.
What are the key properties of 2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile?
2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile has a molecular weight of 254.38 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bicyclo[2.2.1]heptanylamino)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 61308022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).