2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile

C16H24N2O — CID 115254466

IUPAC2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile
SMILESCOc1cc(C)c(CNCC(C#N)C(C)C)cc1C
InChIInChI=1S/C16H24N2O/c1-11(2)15(8-17)10-18-9-14-6-13(4)16(19-5)7-12(14)3/h6-7,11,15,18H,9-10H2,1-5H3
InChIKeySSRZOHHLHPDYAS-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.20
Rot. Bonds6

About 2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile

2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile (PubChem CID 115254466) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile
PubChem CID115254466
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile
SMILESCOc1cc(C)c(CNCC(C#N)C(C)C)cc1C
InChIInChI=1S/C16H24N2O/c1-11(2)15(8-17)10-18-9-14-6-13(4)16(19-5)7-12(14)3/h6-7,11,15,18H,9-10H2,1-5H3
InChIKeySSRZOHHLHPDYAS-UHFFFAOYSA-N
XLogP3.20
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile
CID 115130132
2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254514
2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254449
2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254453
[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol
CID 115227904
4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 115219916
methyl 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]acetate
CID 115232862
1-[(4-methoxy-2,5-dimethylphenyl)methylamino]propan-2-one
CID 115234701
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)methanamine
CID 871572
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115202575
N'-[(4-methoxy-2,5-dimethylphenyl)methyl]butane-1,4-diamine
CID 115201196
3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile
CID 62646735

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile (CID 115254466) is 2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile is COc1cc(C)c(CNCC(C#N)C(C)C)cc1C.
What is the InChIKey of 2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile?
The InChIKey is SSRZOHHLHPDYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-11(2)15(8-17)10-18-9-14-6-13(4)16(19-5)7-12(14)3/h6-7,11,15,18H,9-10H2,1-5H3.
What are the key properties of 2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile?
2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).