4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile

C16H24N2O — CID 116910085

IUPAC4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile
SMILESCOc1c(C)cc(C(CCC#N)N(C)C)c(C)c1C
InChIInChI=1S/C16H24N2O/c1-11-10-14(12(2)13(3)16(11)19-6)15(18(4)5)8-7-9-17/h10,15H,7-8H2,1-6H3
InChIKeyXNRYYWKWTNHTDU-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.53
Rot. Bonds5

About 4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile

4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile (PubChem CID 116910085) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile.

Molecular Properties

Compound Name4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile
PubChem CID116910085
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile
SMILESCOc1c(C)cc(C(CCC#N)N(C)C)c(C)c1C
InChIInChI=1S/C16H24N2O/c1-11-10-14(12(2)13(3)16(11)19-6)15(18(4)5)8-7-9-17/h10,15H,7-8H2,1-6H3
InChIKeyXNRYYWKWTNHTDU-UHFFFAOYSA-N
XLogP3.53
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(dimethylamino)-4-(2-methoxy-3,4,6-trimethylphenyl)butanenitrile
CID 116910149
4-(dimethylamino)-4-(2,3,4-trimethylphenyl)butanenitrile
CID 116910142
1-(4-methoxy-2,3,5-trimethylphenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 116904827
4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)butanenitrile
CID 116955312
2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile
CID 115130861
1-(4-methoxy-2,3,5-trimethylphenyl)propane-1,3-diamine
CID 116932790
1-methoxy-1-(4-methoxy-2,3,5-trimethylphenyl)-N-methylmethanamine
CID 116961496
1-[2-chloro-1-(4-methoxy-2,3,5-trimethylphenyl)ethyl]-4-methoxy-2,3,5-trimethylbenzene
CID 88767616
4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile
CID 83940496
(4-methoxy-2,3,5-trimethylphenyl)-(methylamino)methanol
CID 116954672
1-[dimethylamino-(4-methoxy-2,3,5-trimethylphenyl)methyl]cyclopropan-1-amine
CID 116914148
bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine
CID 116947618

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile?
The IUPAC name of 4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile (CID 116910085) is 4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile.
What is the SMILES notation for 4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile?
The canonical SMILES for 4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile is COc1c(C)cc(C(CCC#N)N(C)C)c(C)c1C.
What is the InChIKey of 4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile?
The InChIKey is XNRYYWKWTNHTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-11-10-14(12(2)13(3)16(11)19-6)15(18(4)5)8-7-9-17/h10,15H,7-8H2,1-6H3.
What are the key properties of 4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile?
4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile is sourced from PubChem (CID 116910085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).