benzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine

C20H30N2 — CID 143031821

IUPACbenzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine
SMILESCC(C)C(C)(C)NC1CCC2CC2C1.N#Cc1ccccc1
InChIInChI=1S/C13H25N.C7H5N/c1-9(2)13(3,4)14-12-6-5-10-7-11(10)8-12;8-6-7-4-2-1-3-5-7/h9-12,14H,5-8H2,1-4H3;1-5H
InChIKeyBEUNUHUHZDGBEA-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.76
Rot. Bonds3

About benzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine

benzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine (PubChem CID 143031821) has the molecular formula C20H30N2 and a molecular weight of 298.47 g/mol. Its IUPAC name is benzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine.

Molecular Properties

Compound Namebenzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine
PubChem CID143031821
Molecular FormulaC20H30N2
Molecular Weight298.47 g/mol
Exact Mass298.24
IUPAC Namebenzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine
SMILESCC(C)C(C)(C)NC1CCC2CC2C1.N#Cc1ccccc1
InChIInChI=1S/C13H25N.C7H5N/c1-9(2)13(3,4)14-12-6-5-10-7-11(10)8-12;8-6-7-4-2-1-3-5-7/h9-12,14H,5-8H2,1-4H3;1-5H
InChIKeyBEUNUHUHZDGBEA-UHFFFAOYSA-N
XLogP4.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze benzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(14N)benzonitrile
CID 102268532
3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107447814
sodium;benzonitrile;ethane
CID 174741528
bis(benzonitrile);dibromonickel
CID 22599309
sodium;benzonitrile;hydroxide
CID 174884418
benzonitrile;hydron;fluoride
CID 22022751
tetrakis(benzonitrile);palladium(2+);dichloride
CID 173091067
N-(2,3-dimethylbutan-2-yl)cyclohexanamine
CID 89164056
benzonitrile;cyclopentanamine
CID 162015022
4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile
CID 139791611
4-[(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)methyl]benzonitrile
CID 60678085
butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile)
CID 159739198

Frequently Asked Questions

What is the IUPAC name of benzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine?
The IUPAC name of benzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine (CID 143031821) is benzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine.
What is the SMILES notation for benzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine?
The canonical SMILES for benzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine is CC(C)C(C)(C)NC1CCC2CC2C1.N#Cc1ccccc1.
What is the InChIKey of benzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine?
The InChIKey is BEUNUHUHZDGBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N.C7H5N/c1-9(2)13(3,4)14-12-6-5-10-7-11(10)8-12;8-6-7-4-2-1-3-5-7/h9-12,14H,5-8H2,1-4H3;1-5H.
What are the key properties of benzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine?
benzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine has a molecular weight of 298.47 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;N-(2,3-dimethylbutan-2-yl)bicyclo[4.1.0]heptan-3-amine is sourced from PubChem (CID 143031821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).