3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile

C16H22N2O — CID 64538378

IUPAC3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile
SMILESCN(CC1CCCOC1)CC(C#N)c1ccccc1
InChIInChI=1S/C16H22N2O/c1-18(11-14-6-5-9-19-13-14)12-16(10-17)15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9,11-13H2,1H3
InChIKeyCBWXWHDLOKVBBB-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.65
Rot. Bonds5

About 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile

3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile (PubChem CID 64538378) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile
PubChem CID64538378
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile
SMILESCN(CC1CCCOC1)CC(C#N)c1ccccc1
InChIInChI=1S/C16H22N2O/c1-18(11-14-6-5-9-19-13-14)12-16(10-17)15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9,11-13H2,1H3
InChIKeyCBWXWHDLOKVBBB-UHFFFAOYSA-N
XLogP2.65
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid
CID 63707876
3-[methyl(oxolan-3-yl)amino]-2-phenylpropanenitrile
CID 82738157
4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile
CID 63712020
3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanehydrazide
CID 64567514
N-methyl-N-(oxan-3-ylmethyl)-1-phenylethane-1,2-diamine
CID 63726928
1-(4-fluorophenyl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 107521298
1-(4-ethylphenyl)-2-[methyl(oxan-3-ylmethyl)amino]ethanol
CID 63713345
3-amino-N,2-dimethyl-N-(oxan-3-ylmethyl)-3-phenylpropanamide
CID 80551191
1-(2-ethoxyphenyl)-2-[methyl(oxan-3-ylmethyl)amino]ethanol
CID 63712480
1-(3,4-dimethylphenyl)-N,N'-dimethyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 63726652
2-[methyl(oxan-3-ylmethyl)amino]-2-phenylacetohydrazide
CID 63707200
1-N-ethyl-2-N-methyl-2-N-(oxan-3-ylmethyl)-1-phenylpropane-1,2-diamine
CID 63727332

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile?
The IUPAC name of 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile (CID 64538378) is 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile?
The canonical SMILES for 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile is CN(CC1CCCOC1)CC(C#N)c1ccccc1.
What is the InChIKey of 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile?
The InChIKey is CBWXWHDLOKVBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-18(11-14-6-5-9-19-13-14)12-16(10-17)15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9,11-13H2,1H3.
What are the key properties of 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile?
3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile has a molecular weight of 258.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile is sourced from PubChem (CID 64538378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).