3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile

C16H24N2O — CID 115231394

IUPAC3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
SMILESCOc1c(C)cc(C(C)(C)CNCCC#N)cc1C
InChIInChI=1S/C16H24N2O/c1-12-9-14(10-13(2)15(12)19-5)16(3,4)11-18-8-6-7-17/h9-10,18H,6,8,11H2,1-5H3
InChIKeyXEKYVFJDYDMUHZ-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.09
Rot. Bonds6

About 3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile

3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile (PubChem CID 115231394) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
PubChem CID115231394
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
SMILESCOc1c(C)cc(C(C)(C)CNCCC#N)cc1C
InChIInChI=1S/C16H24N2O/c1-12-9-14(10-13(2)15(12)19-5)16(3,4)11-18-8-6-7-17/h9-10,18H,6,8,11H2,1-5H3
InChIKeyXEKYVFJDYDMUHZ-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232114
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231335
2-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115130700
4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231309
3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231327
3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile
CID 115231351
3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile
CID 115230880
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231328
3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile
CID 115231106
2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131588
2-amino-N-[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]acetamide
CID 115151864

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile?
The IUPAC name of 3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile (CID 115231394) is 3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile.
What is the SMILES notation for 3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile?
The canonical SMILES for 3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile is COc1c(C)cc(C(C)(C)CNCCC#N)cc1C.
What is the InChIKey of 3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile?
The InChIKey is XEKYVFJDYDMUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12-9-14(10-13(2)15(12)19-5)16(3,4)11-18-8-6-7-17/h9-10,18H,6,8,11H2,1-5H3.
What are the key properties of 3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile?
3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile is sourced from PubChem (CID 115231394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).