2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile

C16H22N2O — CID 99640829

IUPAC2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile
SMILESC[C@@H](CC1CCOCC1)Nc1ccc(CC#N)cc1
InChIInChI=1S/C16H22N2O/c1-13(12-15-7-10-19-11-8-15)18-16-4-2-14(3-5-16)6-9-17/h2-5,13,15,18H,6-8,10-12H2,1H3/t13-/m0/s1
InChIKeyGVMRRHBRRCHNIK-ZDUSSCGKSA-N
MW258.37 g/mol
LogP3.37
Rot. Bonds5

About 2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile

2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile (PubChem CID 99640829) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile
PubChem CID99640829
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile
SMILESC[C@@H](CC1CCOCC1)Nc1ccc(CC#N)cc1
InChIInChI=1S/C16H22N2O/c1-13(12-15-7-10-19-11-8-15)18-16-4-2-14(3-5-16)6-9-17/h2-5,13,15,18H,6-8,10-12H2,1H3/t13-/m0/s1
InChIKeyGVMRRHBRRCHNIK-ZDUSSCGKSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-4-[[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethylamino]methyl]aniline
CID 2946332
Icmt-IN-18
CID 53387717
Icmt-IN-23
CID 53387718
4-[2-[[4-(Dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyl-4-oxanol
CID 646846
[4-(dimethylamino)benzyl][2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]amine hydrochloride
CID 2835280
N-((4-aminophenyl)methyl)oxan-4-amine
CID 115212399
2-Fluoro-6-[3-(oxan-4-ylmethoxy)propylamino]benzonitrile
CID 72003542
3-Fluoro-4-[(6-hydroxy-5-methylhexan-3-yl)amino]benzonitrile
CID 72116942
(2S)-2-[4-(diethylamino)phenyl]-2-morpholin-4-ylacetonitrile
CID 52113575
4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile
CID 124546949
4-Fluoro-2-(tetrahydro-pyran-4-ylamino)-benzonitrile
CID 25051243
N-(4-methylphenyl)oxan-4-amine
CID 28887393

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile (CID 99640829) is 2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile is C[C@@H](CC1CCOCC1)Nc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile?
The InChIKey is GVMRRHBRRCHNIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13(12-15-7-10-19-11-8-15)18-16-4-2-14(3-5-16)6-9-17/h2-5,13,15,18H,6-8,10-12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile?
2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-1-(oxan-4-yl)propan-2-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 99640829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).