4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile

C16H22N2O — CID 103768084

IUPAC4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile
SMILESCC(NC(C)C1CCOCC1)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O/c1-12(15-5-3-14(11-17)4-6-15)18-13(2)16-7-9-19-10-8-16/h3-6,12-13,16,18H,7-10H2,1-2H3
InChIKeyOOOQKWKPWXSWAN-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.02
Rot. Bonds4

About 4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile

4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile (PubChem CID 103768084) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile
PubChem CID103768084
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile
SMILESCC(NC(C)C1CCOCC1)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O/c1-12(15-5-3-14(11-17)4-6-15)18-13(2)16-7-9-19-10-8-16/h3-6,12-13,16,18H,7-10H2,1-2H3
InChIKeyOOOQKWKPWXSWAN-UHFFFAOYSA-N
XLogP3.02
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[1-(1-ethylpiperidin-4-yl)ethylamino]ethyl]benzonitrile
CID 43692381
4-[1-[1-(1-methylpiperidin-3-yl)ethylamino]ethyl]benzonitrile
CID 43692380
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
N,N-dimethyl-4-[1-[1-(oxolan-3-yl)ethylamino]ethyl]aniline
CID 115723946
2-[4-[1-(1-cyclopropylethylamino)ethyl]phenoxy]acetonitrile
CID 43776527
4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile
CID 139791611
N-[1-(1-methylpyrazol-4-yl)ethyl]-1-(oxan-4-yl)ethanamine
CID 103786000
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-cyclopropylethanamine
CID 81352705
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050
3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile
CID 102676331
N-[1-(3,5-dimethylphenyl)ethyl]-1-(oxolan-3-yl)ethanamine
CID 115718211

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile (CID 103768084) is 4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile is CC(NC(C)C1CCOCC1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile?
The InChIKey is OOOQKWKPWXSWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12(15-5-3-14(11-17)4-6-15)18-13(2)16-7-9-19-10-8-16/h3-6,12-13,16,18H,7-10H2,1-2H3.
What are the key properties of 4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile?
4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(oxan-4-yl)ethylamino]ethyl]benzonitrile is sourced from PubChem (CID 103768084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).