2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile

C13H15ClN2O — CID 55066228

IUPAC2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile
SMILESN#CC(Nc1cccc(Cl)c1)C1CCOCC1
InChIInChI=1S/C13H15ClN2O/c14-11-2-1-3-12(8-11)16-13(9-15)10-4-6-17-7-5-10/h1-3,8,10,13,16H,4-7H2
InChIKeyFAYDKRGAZUPVKO-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.07
Rot. Bonds3

About 2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile

2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile (PubChem CID 55066228) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile
PubChem CID55066228
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile
SMILESN#CC(Nc1cccc(Cl)c1)C1CCOCC1
InChIInChI=1S/C13H15ClN2O/c14-11-2-1-3-12(8-11)16-13(9-15)10-4-6-17-7-5-10/h1-3,8,10,13,16H,4-7H2
InChIKeyFAYDKRGAZUPVKO-UHFFFAOYSA-N
XLogP3.07
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloroanilino)-2-cyclopentylacetonitrile
CID 62071246
2-(3-chloroanilino)-2-(oxolan-3-yl)acetamide
CID 54892109
2-(4-chloroanilino)-2-cyclopropylacetonitrile
CID 61310144
2-amino-N-(3-chlorophenyl)-2-(oxan-4-yl)acetamide
CID 120782718
2-(4-chloroanilino)-2-cyclopentylacetonitrile
CID 62071071
2-(3-methoxyanilino)-2-(oxan-3-yl)acetonitrile
CID 63739529
(S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171239392
2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile
CID 54886831
3-chloro-N-(1-cyclohexylethyl)aniline
CID 43762066
2-(3-chloroanilino)-2-(3-hydroxyphenyl)acetonitrile
CID 54887017
N-(3-chlorophenyl)oxolane-3-carboxamide
CID 47443169
3-chloro-N-[cyano(cyclohexyl)methyl]benzamide
CID 61119808

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile?
The IUPAC name of 2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile (CID 55066228) is 2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile?
The canonical SMILES for 2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile is N#CC(Nc1cccc(Cl)c1)C1CCOCC1.
What is the InChIKey of 2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile?
The InChIKey is FAYDKRGAZUPVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-11-2-1-3-12(8-11)16-13(9-15)10-4-6-17-7-5-10/h1-3,8,10,13,16H,4-7H2.
What are the key properties of 2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile?
2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile has a molecular weight of 250.73 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-2-(oxan-4-yl)acetonitrile is sourced from PubChem (CID 55066228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).