3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile

C15H22N2O — CID 115234114

IUPAC3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile
SMILESCCOc1ccc(CN(C)CC(C)(C)C#N)cc1
InChIInChI=1S/C15H22N2O/c1-5-18-14-8-6-13(7-9-14)10-17(4)12-15(2,3)11-16/h6-9H,5,10,12H2,1-4H3
InChIKeyUOJBBPCPKXZHSQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.07
Rot. Bonds6

About 3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile

3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile (PubChem CID 115234114) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile
PubChem CID115234114
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile
SMILESCCOc1ccc(CN(C)CC(C)(C)C#N)cc1
InChIInChI=1S/C15H22N2O/c1-5-18-14-8-6-13(7-9-14)10-17(4)12-15(2,3)11-16/h6-9H,5,10,12H2,1-4H3
InChIKeyUOJBBPCPKXZHSQ-UHFFFAOYSA-N
XLogP3.07
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115257940
2-[2-(4-ethoxyphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129696
1-[(4-ethoxyphenyl)methyl-methylamino]propan-2-ol
CID 62335072
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
(4-ethoxyphenyl)-methylcyanamide
CID 117029387
2,2-dimethyl-3-[methyl-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]amino]propanenitrile
CID 115234145
ethane;N-[(4-ethoxyphenyl)methyl]-N-methylheptan-1-amine
CID 156653185
N-[(4-ethoxyphenyl)methyl]-N-methylpropan-2-amine
CID 78815360
6-[(4-ethoxyphenyl)methyl-methylamino]pyridine-3-carbonitrile
CID 47135740
1-N-[2-(4-ethoxyphenyl)ethyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115222522
[1-[[(4-ethoxyphenyl)methyl-methylamino]methyl]cyclopropyl]methanol
CID 115243547
2-[4-(4-ethoxyphenyl)phenyl]-2-methylpropanenitrile
CID 82091776

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile (CID 115234114) is 3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile is CCOc1ccc(CN(C)CC(C)(C)C#N)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile?
The InChIKey is UOJBBPCPKXZHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-5-18-14-8-6-13(7-9-14)10-17(4)12-15(2,3)11-16/h6-9H,5,10,12H2,1-4H3.
What are the key properties of 3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile?
3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115234114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).