2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile

C14H19ClN2O — CID 115130668

IUPAC2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
SMILESCOc1ccc(C(C)(C)CNC(C)C#N)c(Cl)c1
InChIInChI=1S/C14H19ClN2O/c1-10(8-16)17-9-14(2,3)12-6-5-11(18-4)7-13(12)15/h5-7,10,17H,9H2,1-4H3
InChIKeyWAZSJKJMCZZMSS-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.13
Rot. Bonds5

About 2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile

2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile (PubChem CID 115130668) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile.

Molecular Properties

Compound Name2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
PubChem CID115130668
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
SMILESCOc1ccc(C(C)(C)CNC(C)C#N)c(Cl)c1
InChIInChI=1S/C14H19ClN2O/c1-10(8-16)17-9-14(2,3)12-6-5-11(18-4)7-13(12)15/h5-7,10,17H,9H2,1-4H3
InChIKeyWAZSJKJMCZZMSS-UHFFFAOYSA-N
XLogP3.13
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene
CID 79837354
2-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115130700
2-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115130626
2-[[2-methyl-2-(4-methylphenyl)propyl]amino]propanenitrile
CID 115130612
2-[(2-methoxy-2-methylpropyl)amino]propanenitrile
CID 104760516
N-(2-chloro-4-methoxyphenyl)-2-cyanobutanamide
CID 115188142
2-[(6-methoxynaphthalen-2-yl)amino]propanenitrile
CID 115129936
2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116946359
4-(2-chloro-4-methoxyphenyl)-N,2,2-trimethylbutan-1-amine
CID 65306448
1-(1-chloro-2-methylpropan-2-yl)-2,4-dimethoxybenzene
CID 82081448
(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile
CID 130644013
2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131524

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile?
The IUPAC name of 2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile (CID 115130668) is 2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile.
What is the SMILES notation for 2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile?
The canonical SMILES for 2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile is COc1ccc(C(C)(C)CNC(C)C#N)c(Cl)c1.
What is the InChIKey of 2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile?
The InChIKey is WAZSJKJMCZZMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-10(8-16)17-9-14(2,3)12-6-5-11(18-4)7-13(12)15/h5-7,10,17H,9H2,1-4H3.
What are the key properties of 2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile?
2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile has a molecular weight of 266.77 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile is sourced from PubChem (CID 115130668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).