2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile

C16H22N2O — CID 54894477

IUPAC2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile
SMILESCCOc1cccc(C(C#N)NC2CCCCC2)c1
InChIInChI=1S/C16H22N2O/c1-2-19-15-10-6-7-13(11-15)16(12-17)18-14-8-4-3-5-9-14/h6-7,10-11,14,16,18H,2-5,8-9H2,1H3
InChIKeyIFWIPOWIYAQOJZ-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.57
Rot. Bonds5

About 2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile

2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile (PubChem CID 54894477) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile
PubChem CID54894477
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile
SMILESCCOc1cccc(C(C#N)NC2CCCCC2)c1
InChIInChI=1S/C16H22N2O/c1-2-19-15-10-6-7-13(11-15)16(12-17)18-14-8-4-3-5-9-14/h6-7,10-11,14,16,18H,2-5,8-9H2,1H3
InChIKeyIFWIPOWIYAQOJZ-UHFFFAOYSA-N
XLogP3.57
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylamino)-2-(3-propoxyphenyl)acetonitrile
CID 55079116
2-(cycloheptylamino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 61210573
2-(cyclopentylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104720
N-cyclohexyl-1-(3-ethoxyphenyl)ethane-1,2-diamine
CID 65383474
2-(cyclohexylamino)-2-(3-ethoxyphenyl)ethanol
CID 61047485
2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
CID 60873158
2-(cyclohexylamino)-2-(3-cyclopropylphenyl)acetonitrile
CID 79984503
2-(3-ethoxyphenyl)-2-(2-methylpropylamino)acetonitrile
CID 54887188
2-(cyclohexylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 54894335
[cyclopentyl-(3-ethoxyphenyl)methyl]hydrazine
CID 105191906
2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile
CID 60988045
2-(3-ethoxyphenyl)propanenitrile
CID 130134984

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile?
The IUPAC name of 2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile (CID 54894477) is 2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile is CCOc1cccc(C(C#N)NC2CCCCC2)c1.
What is the InChIKey of 2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile?
The InChIKey is IFWIPOWIYAQOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-19-15-10-6-7-13(11-15)16(12-17)18-14-8-4-3-5-9-14/h6-7,10-11,14,16,18H,2-5,8-9H2,1H3.
What are the key properties of 2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile?
2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile is sourced from PubChem (CID 54894477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).