3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile

C19H26N2 — CID 64904860

IUPAC3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile
SMILESCC1CCC(NC2CC(C#N)(c3ccccc3)C2)CC1C
InChIInChI=1S/C19H26N2/c1-14-8-9-17(10-15(14)2)21-18-11-19(12-18,13-20)16-6-4-3-5-7-16/h3-7,14-15,17-18,21H,8-12H2,1-2H3
InChIKeyHSZBCBPEOUJCGY-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.02
Rot. Bonds3

About 3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile

3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile (PubChem CID 64904860) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile
PubChem CID64904860
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile
SMILESCC1CCC(NC2CC(C#N)(c3ccccc3)C2)CC1C
InChIInChI=1S/C19H26N2/c1-14-8-9-17(10-15(14)2)21-18-11-19(12-18,13-20)16-6-4-3-5-7-16/h3-7,14-15,17-18,21H,8-12H2,1-2H3
InChIKeyHSZBCBPEOUJCGY-UHFFFAOYSA-N
XLogP4.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile (CID 64904860) is 3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile is CC1CCC(NC2CC(C#N)(c3ccccc3)C2)CC1C.
What is the InChIKey of 3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is HSZBCBPEOUJCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2/c1-14-8-9-17(10-15(14)2)21-18-11-19(12-18,13-20)16-6-4-3-5-7-16/h3-7,14-15,17-18,21H,8-12H2,1-2H3.
What are the key properties of 3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile?
3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 282.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64904860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).