2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile

C16H24N2O — CID 115254684

IUPAC2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
SMILESCOc1ccc(CCN(C)CC(C#N)C(C)C)cc1
InChIInChI=1S/C16H24N2O/c1-13(2)15(11-17)12-18(3)10-9-14-5-7-16(19-4)8-6-14/h5-8,13,15H,9-10,12H2,1-4H3
InChIKeyPZGNLLIDVMBFMG-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.97
Rot. Bonds7

About 2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile

2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile (PubChem CID 115254684) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
PubChem CID115254684
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
SMILESCOc1ccc(CCN(C)CC(C#N)C(C)C)cc1
InChIInChI=1S/C16H24N2O/c1-13(2)15(11-17)12-18(3)10-9-14-5-7-16(19-4)8-6-14/h5-8,13,15H,9-10,12H2,1-4H3
InChIKeyPZGNLLIDVMBFMG-UHFFFAOYSA-N
XLogP2.97
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254681
2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129671
2-[2-(4-methoxyphenyl)ethyl-methylamino]-3-methylbutan-1-ol
CID 115137771
2-[[2-(2-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254701
3-[2-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanimidamide
CID 65445995
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 141355192
1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245491
2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254550
1-(3,4-dimethylpentyl)-4-methoxybenzene
CID 90900770
1-(4-methoxyphenyl)-N'-methyl-N'-(2-phenylethyl)ethane-1,2-diamine
CID 65487404
2-[2-(4-methoxyphenyl)ethyl-methylamino]pyrimidine-4-carbonitrile
CID 163348210
2-N-[2-(4-methoxyphenyl)ethyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924846

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile (CID 115254684) is 2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile is COc1ccc(CCN(C)CC(C#N)C(C)C)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile?
The InChIKey is PZGNLLIDVMBFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13(2)15(11-17)12-18(3)10-9-14-5-7-16(19-4)8-6-14/h5-8,13,15H,9-10,12H2,1-4H3.
What are the key properties of 2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile?
2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile has a molecular weight of 260.38 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).