2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile

C14H20N2O — CID 112500762

IUPAC2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
SMILESCOc1cccc(C(C#N)NCCC(C)C)c1
InChIInChI=1S/C14H20N2O/c1-11(2)7-8-16-14(10-15)12-5-4-6-13(9-12)17-3/h4-6,9,11,14,16H,7-8H2,1-3H3
InChIKeyWGVPOKCHNUDWMM-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.90
Rot. Bonds6

About 2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile

2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile (PubChem CID 112500762) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
PubChem CID112500762
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
SMILESCOc1cccc(C(C#N)NCCC(C)C)c1
InChIInChI=1S/C14H20N2O/c1-11(2)7-8-16-14(10-15)12-5-4-6-13(9-12)17-3/h4-6,9,11,14,16H,7-8H2,1-3H3
InChIKeyWGVPOKCHNUDWMM-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-methoxyphenyl)ethyl]-3-methylbutan-1-amine
CID 43193047
2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile
CID 60997226
methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate
CID 112500761
2-[(2-fluorophenyl)methylamino]-2-(3-methoxyphenyl)acetonitrile
CID 82019839
2-(3-methoxyanilino)-2-(3-methoxyphenyl)acetonitrile
CID 60990435
2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
CID 60873158
2-(3-ethoxyphenyl)-2-(2-methylpropylamino)acetonitrile
CID 54887188
2-(2-phenylethylamino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 82020084
2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104728
4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373125
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile
CID 82076986

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile?
The IUPAC name of 2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile (CID 112500762) is 2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile is COc1cccc(C(C#N)NCCC(C)C)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile?
The InChIKey is WGVPOKCHNUDWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11(2)7-8-16-14(10-15)12-5-4-6-13(9-12)17-3/h4-6,9,11,14,16H,7-8H2,1-3H3.
What are the key properties of 2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile?
2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile is sourced from PubChem (CID 112500762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).