3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile

C16H24N2O — CID 116940362

IUPAC3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile
SMILESCOc1ccc(C(N)C(C)(C)C#N)cc1C(C)(C)C
InChIInChI=1S/C16H24N2O/c1-15(2,3)12-9-11(7-8-13(12)19-6)14(18)16(4,5)10-17/h7-9,14H,18H2,1-6H3
InChIKeyNMYUWQPWMRKFJP-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.54
Rot. Bonds3

About 3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile

3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile (PubChem CID 116940362) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile
PubChem CID116940362
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile
SMILESCOc1ccc(C(N)C(C)(C)C#N)cc1C(C)(C)C
InChIInChI=1S/C16H24N2O/c1-15(2,3)12-9-11(7-8-13(12)19-6)14(18)16(4,5)10-17/h7-9,14H,18H2,1-6H3
InChIKeyNMYUWQPWMRKFJP-UHFFFAOYSA-N
XLogP3.54
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

amino-(3-tert-butyl-4-methoxyphenyl)methanol
CID 116939595
2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile
CID 116946154
3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940352
1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine
CID 116939282
1-(3-tert-butyl-4-methoxyphenyl)propan-1-amine
CID 82048896
3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940373
3-amino-2,2-dimethyl-3-(6-methylnaphthalen-2-yl)propanenitrile
CID 116940475
1-(3-tert-butyl-4-methoxyphenyl)-N'-methylethane-1,2-diamine
CID 116932438
2-(3-tert-butyl-4-methoxyphenyl)-2-hydrazinylpropanenitrile
CID 82130982
1-(3-tert-butyl-4-methoxyphenyl)-1-methoxy-N-methylmethanamine
CID 116961454
3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919316
2-(3-tert-butyl-4-methoxyphenyl)-4-methylpentan-1-amine
CID 112509381

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile (CID 116940362) is 3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile is COc1ccc(C(N)C(C)(C)C#N)cc1C(C)(C)C.
What is the InChIKey of 3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile?
The InChIKey is NMYUWQPWMRKFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-15(2,3)12-9-11(7-8-13(12)19-6)14(18)16(4,5)10-17/h7-9,14H,18H2,1-6H3.
What are the key properties of 3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile?
3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 116940362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).