3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile

C13H18N2O — CID 115230771

IUPAC3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile
SMILESCOc1c(C)cc(C)cc1N(C)CCC#N
InChIInChI=1S/C13H18N2O/c1-10-8-11(2)13(16-4)12(9-10)15(3)7-5-6-14/h8-9H,5,7H2,1-4H3
InChIKeyANPPJFHYZMEQFR-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.66
Rot. Bonds4

About 3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile

3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile (PubChem CID 115230771) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile.

Molecular Properties

Compound Name3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile
PubChem CID115230771
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile
SMILESCOc1c(C)cc(C)cc1N(C)CCC#N
InChIInChI=1S/C13H18N2O/c1-10-8-11(2)13(16-4)12(9-10)15(3)7-5-6-14/h8-9H,5,7H2,1-4H3
InChIKeyANPPJFHYZMEQFR-UHFFFAOYSA-N
XLogP2.66
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(2-methoxy-3,5-dimethylphenyl)-N,N'-dimethylethane-1,2-diamine
CID 96672556
N'-(2-methoxy-3,5-dimethylphenyl)-N',2-dimethylbutane-1,4-diamine
CID 115203086
4-[(2-methoxy-3,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231823
2-amino-4-(2-methoxy-N,3,5-trimethylanilino)butanoic acid
CID 115241124
4-(2-methoxy-N,4,6-trimethylanilino)butanenitrile
CID 115231605
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-methoxy-N,3,5-trimethylaniline
CID 115243996
4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile
CID 115232083
N'-(2-methoxy-3,5-dimethylphenyl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 115252419
2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile
CID 107926782
2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile
CID 115130861
[3-[(2-methoxy-N,3,5-trimethylanilino)methyl]oxetan-3-yl]methanol
CID 115248903
(2-methoxy-3,5-dimethylphenyl)-methylcarbamic acid
CID 115170741

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile?
The IUPAC name of 3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile (CID 115230771) is 3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile.
What is the SMILES notation for 3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile?
The canonical SMILES for 3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile is COc1c(C)cc(C)cc1N(C)CCC#N.
What is the InChIKey of 3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile?
The InChIKey is ANPPJFHYZMEQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-8-11(2)13(16-4)12(9-10)15(3)7-5-6-14/h8-9H,5,7H2,1-4H3.
What are the key properties of 3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile?
3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile is sourced from PubChem (CID 115230771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).