4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile

C16H24N2O — CID 115232114

IUPAC4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
SMILESCOc1ccc(C(C)(C)CNCCCC#N)cc1C
InChIInChI=1S/C16H24N2O/c1-13-11-14(7-8-15(13)19-4)16(2,3)12-18-10-6-5-9-17/h7-8,11,18H,5-6,10,12H2,1-4H3
InChIKeyRQIGXDLDCTVIKH-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.17
Rot. Bonds7

About 4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile

4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile (PubChem CID 115232114) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
PubChem CID115232114
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
SMILESCOc1ccc(C(C)(C)CNCCCC#N)cc1C
InChIInChI=1S/C16H24N2O/c1-13-11-14(7-8-15(13)19-4)16(2,3)12-18-10-6-5-9-17/h7-8,11,18H,5-6,10,12H2,1-4H3
InChIKeyRQIGXDLDCTVIKH-UHFFFAOYSA-N
XLogP3.17
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231335
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
CID 115232104
4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232125
3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231394
N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197549
2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131477
3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231309
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine
CID 115198160
3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol
CID 115217257
N'-[2-(4-methoxy-3-propan-2-ylphenyl)-2-methylpropyl]ethane-1,2-diamine
CID 115195585
3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile
CID 115231351

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile?
The IUPAC name of 4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile (CID 115232114) is 4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile.
What is the SMILES notation for 4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile?
The canonical SMILES for 4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile is COc1ccc(C(C)(C)CNCCCC#N)cc1C.
What is the InChIKey of 4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile?
The InChIKey is RQIGXDLDCTVIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13-11-14(7-8-15(13)19-4)16(2,3)12-18-10-6-5-9-17/h7-8,11,18H,5-6,10,12H2,1-4H3.
What are the key properties of 4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile?
4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile is sourced from PubChem (CID 115232114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).