2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile

C14H20N2O — CID 115254514

IUPAC2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
SMILESCOc1ccccc1CNCC(C#N)C(C)C
InChIInChI=1S/C14H20N2O/c1-11(2)13(8-15)10-16-9-12-6-4-5-7-14(12)17-3/h4-7,11,13,16H,9-10H2,1-3H3
InChIKeyJWNVGIVEUXYBRG-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.58
Rot. Bonds6

About 2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile

2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile (PubChem CID 115254514) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
PubChem CID115254514
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
SMILESCOc1ccccc1CNCC(C#N)C(C)C
InChIInChI=1S/C14H20N2O/c1-11(2)13(8-15)10-16-9-12-6-4-5-7-14(12)17-3/h4-7,11,13,16H,9-10H2,1-3H3
InChIKeyJWNVGIVEUXYBRG-UHFFFAOYSA-N
XLogP2.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254449
2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254453
2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254466
(2R)-N-[(2-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 28612668
2,2-diethoxy-N-[(2-methoxyphenyl)methyl]ethanamine
CID 78910443
3-N-[(2-methoxyphenyl)methyl]propane-1,2,3-triamine
CID 115119767
2-amino-3-[(2-methoxyphenyl)methylamino]propan-1-ol
CID 115120623
1-[(2-methoxyphenyl)methylamino]propan-2-yl 2-methylpropanoate
CID 82533086
N-[(2-methoxyphenyl)methyl]propan-2-amine
CID 11458027
(2S)-1,1,1-trifluoro-3-[(2-methoxyphenyl)methylamino]propan-2-ol
CID 1482360
(2R)-1,1,1-trifluoro-3-[(2-methoxyphenyl)methylamino]propan-2-ol
CID 1482361
N'-[(2-methoxyphenyl)methyl]-1-phenyl-N-(1-phenylethyl)ethane-1,2-diamine
CID 67729251

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile (CID 115254514) is 2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile is COc1ccccc1CNCC(C#N)C(C)C.
What is the InChIKey of 2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile?
The InChIKey is JWNVGIVEUXYBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11(2)13(8-15)10-16-9-12-6-4-5-7-14(12)17-3/h4-7,11,13,16H,9-10H2,1-3H3.
What are the key properties of 2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile?
2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).