2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile

C15H22N2O — CID 65249328

IUPAC2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile
SMILESCC(C)Oc1ccc(NCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H22N2O/c1-12(2)18-14-7-5-13(6-8-14)17-10-9-15(3,4)11-16/h5-8,12,17H,9-10H2,1-4H3
InChIKeyWQVUPVNQJYZDIY-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.83
Rot. Bonds6

About 2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile

2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile (PubChem CID 65249328) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile
PubChem CID65249328
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile
SMILESCC(C)Oc1ccc(NCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H22N2O/c1-12(2)18-14-7-5-13(6-8-14)17-10-9-15(3,4)11-16/h5-8,12,17H,9-10H2,1-4H3
InChIKeyWQVUPVNQJYZDIY-UHFFFAOYSA-N
XLogP3.83
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-cyano-3-methylbutyl)amino]benzonitrile
CID 65249079
4-(4-chloroanilino)-2,2-dimethylbutanenitrile
CID 65249314
4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile
CID 65248476
N-(4-propan-2-yloxyphenyl)-N',N'-dipropylethane-1,2-diamine
CID 54809461
N-(2-tert-butylsulfonylethyl)-4-propan-2-yloxyaniline
CID 106723144
4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65248990
N-(2-phenylethyl)-4-propan-2-yloxyaniline
CID 28969676
4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65247556
2-amino-2-(4-propan-2-yloxyphenyl)propanenitrile
CID 16794106
tert-butyl N-[2-(4-propan-2-yloxyanilino)ethyl]carbamate
CID 115671145
N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline
CID 103087329
2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid
CID 104643867

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile (CID 65249328) is 2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile is CC(C)Oc1ccc(NCCC(C)(C)C#N)cc1.
What is the InChIKey of 2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile?
The InChIKey is WQVUPVNQJYZDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12(2)18-14-7-5-13(6-8-14)17-10-9-15(3,4)11-16/h5-8,12,17H,9-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile?
2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile is sourced from PubChem (CID 65249328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).