4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile

C14H21N3 — CID 65248476

IUPAC4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile
SMILESCN(C)c1ccc(NCCC(C)(C)C#N)cc1
InChIInChI=1S/C14H21N3/c1-14(2,11-15)9-10-16-12-5-7-13(8-6-12)17(3)4/h5-8,16H,9-10H2,1-4H3
InChIKeyQKFPHDDTSRUALX-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.10
Rot. Bonds5

About 4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile

4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile (PubChem CID 65248476) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile
PubChem CID65248476
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile
SMILESCN(C)c1ccc(NCCC(C)(C)C#N)cc1
InChIInChI=1S/C14H21N3/c1-14(2,11-15)9-10-16-12-5-7-13(8-6-12)17(3)4/h5-8,16H,9-10H2,1-4H3
InChIKeyQKFPHDDTSRUALX-UHFFFAOYSA-N
XLogP3.10
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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
1-N-(3-methoxy-3-methylbutyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 103033160
2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile
CID 65249328
1-N-butyl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 18322589
4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65248990
4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65247556
2,2-dimethyl-4-(2,3,4,5,6-pentafluoroanilino)butanenitrile
CID 115564371
4-N,4-N-dimethyl-1-N-(4-methylpentyl)benzene-1,4-diamine
CID 83155630
2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile
CID 60965770
3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid
CID 104643991
N-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide
CID 43617058

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile (CID 65248476) is 4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile is CN(C)c1ccc(NCCC(C)(C)C#N)cc1.
What is the InChIKey of 4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile?
The InChIKey is QKFPHDDTSRUALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-14(2,11-15)9-10-16-12-5-7-13(8-6-12)17(3)4/h5-8,16H,9-10H2,1-4H3.
What are the key properties of 4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile?
4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65248476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).