2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile

C12H16N2O — CID 84777922

IUPAC2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile
SMILESCOc1ccc(CN(C)C)cc1CC#N
InChIInChI=1S/C12H16N2O/c1-14(2)9-10-4-5-12(15-3)11(8-10)6-7-13/h4-5,8H,6,9H2,1-3H3
InChIKeyRHXHTCAFBHGFSC-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.82
Rot. Bonds4

About 2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile

2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile (PubChem CID 84777922) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile
PubChem CID84777922
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile
SMILESCOc1ccc(CN(C)C)cc1CC#N
InChIInChI=1S/C12H16N2O/c1-14(2)9-10-4-5-12(15-3)11(8-10)6-7-13/h4-5,8H,6,9H2,1-3H3
InChIKeyRHXHTCAFBHGFSC-UHFFFAOYSA-N
XLogP1.82
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(dimethylamino)methyl]-4-methoxyphenyl]methanamine;hydrochloride
CID 156589399
1-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylmethanamine
CID 142063671
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile
CID 115131363
2-[2-(5-ethyl-2-methoxyphenyl)ethyl-methylamino]acetonitrile
CID 115131364
2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile
CID 115130978
2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile
CID 54516875
5-[(dimethylamino)methyl]-2-methoxy-N-propan-2-ylaniline
CID 43686566
1-(8-chloro-5-methoxynaphthalen-2-yl)-N,N-dimethylmethanamine
CID 90673369
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131065
1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclopropan-1-ol
CID 117316129
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
5-[(dimethylamino)methyl]-N-(2,2-dimethylpropyl)-2-methoxyaniline
CID 61324530

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile?
The IUPAC name of 2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile (CID 84777922) is 2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile?
The canonical SMILES for 2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile is COc1ccc(CN(C)C)cc1CC#N.
What is the InChIKey of 2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile?
The InChIKey is RHXHTCAFBHGFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-14(2)9-10-4-5-12(15-3)11(8-10)6-7-13/h4-5,8H,6,9H2,1-3H3.
What are the key properties of 2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile?
2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]acetonitrile is sourced from PubChem (CID 84777922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).