3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile

C12H14N2O — CID 102822318

IUPAC3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
SMILESN#Cc1cccc(NCC(O)C2CC2)c1
InChIInChI=1S/C12H14N2O/c13-7-9-2-1-3-11(6-9)14-8-12(15)10-4-5-10/h1-3,6,10,12,14-15H,4-5,8H2
InChIKeyCIUCRMKOPMJYIN-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.74
Rot. Bonds4

About 3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile

3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile (PubChem CID 102822318) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
PubChem CID102822318
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
SMILESN#Cc1cccc(NCC(O)C2CC2)c1
InChIInChI=1S/C12H14N2O/c13-7-9-2-1-3-11(6-9)14-8-12(15)10-4-5-10/h1-3,6,10,12,14-15H,4-5,8H2
InChIKeyCIUCRMKOPMJYIN-UHFFFAOYSA-N
XLogP1.74
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyanophenyl)-3-(2-cyclopropyl-2-hydroxyethyl)urea
CID 55168466
2-(3-cyanoanilino)-N-(dicyclopropylmethyl)acetamide
CID 29458027
2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyridine-4-carbonitrile
CID 63296137
3-cyano-N-(2-cyclopropyl-2-hydroxyethyl)benzamide
CID 63294478
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
1-(3-cyanophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)methanesulfonamide
CID 55171408
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
3-(2,3-dimethylbutylamino)benzonitrile
CID 102816588
3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
3-(1-cyclopropylpropylamino)benzonitrile
CID 64918582
3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 60896465
3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 102819274

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile?
The IUPAC name of 3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile (CID 102822318) is 3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile.
What is the SMILES notation for 3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile?
The canonical SMILES for 3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile is N#Cc1cccc(NCC(O)C2CC2)c1.
What is the InChIKey of 3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile?
The InChIKey is CIUCRMKOPMJYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c13-7-9-2-1-3-11(6-9)14-8-12(15)10-4-5-10/h1-3,6,10,12,14-15H,4-5,8H2.
What are the key properties of 3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile?
3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile is sourced from PubChem (CID 102822318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).