5-amino-2-(2,2-dimethylpropylamino)benzonitrile

C12H17N3 — CID 61296921

IUPAC5-amino-2-(2,2-dimethylpropylamino)benzonitrile
SMILESCC(C)(C)CNc1ccc(N)cc1C#N
InChIInChI=1S/C12H17N3/c1-12(2,3)8-15-11-5-4-10(14)6-9(11)7-13/h4-6,15H,8,14H2,1-3H3
InChIKeyUKODNFWZTUOGHB-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.60
Rot. Bonds2

About 5-amino-2-(2,2-dimethylpropylamino)benzonitrile

5-amino-2-(2,2-dimethylpropylamino)benzonitrile (PubChem CID 61296921) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 5-amino-2-(2,2-dimethylpropylamino)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2,2-dimethylpropylamino)benzonitrile
PubChem CID61296921
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name5-amino-2-(2,2-dimethylpropylamino)benzonitrile
SMILESCC(C)(C)CNc1ccc(N)cc1C#N
InChIInChI=1S/C12H17N3/c1-12(2,3)8-15-11-5-4-10(14)6-9(11)7-13/h4-6,15H,8,14H2,1-3H3
InChIKeyUKODNFWZTUOGHB-UHFFFAOYSA-N
XLogP2.60
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile
CID 61295779
5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
CID 66168200
5-amino-2-(2-hydroxyethylamino)benzonitrile
CID 15827829
5-amino-2-[(3-methyl-2-propan-2-ylbutyl)amino]benzonitrile
CID 102903567
5-amino-2-(2-methylsulfanylethylamino)benzonitrile
CID 63983327
5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile
CID 114095326
2-(4-amino-2-cyanoanilino)-N,N-dimethylacetamide
CID 61296173
5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 114127047
5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
CID 107845679
methyl 3-(4-amino-2-cyanoanilino)propanoate
CID 61295014
5-amino-2-(4-hydroxypentylamino)benzonitrile
CID 106119805
5-amino-2-(cyclopentylmethylamino)benzonitrile
CID 61296175

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,2-dimethylpropylamino)benzonitrile?
The IUPAC name of 5-amino-2-(2,2-dimethylpropylamino)benzonitrile (CID 61296921) is 5-amino-2-(2,2-dimethylpropylamino)benzonitrile.
What is the SMILES notation for 5-amino-2-(2,2-dimethylpropylamino)benzonitrile?
The canonical SMILES for 5-amino-2-(2,2-dimethylpropylamino)benzonitrile is CC(C)(C)CNc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-(2,2-dimethylpropylamino)benzonitrile?
The InChIKey is UKODNFWZTUOGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-12(2,3)8-15-11-5-4-10(14)6-9(11)7-13/h4-6,15H,8,14H2,1-3H3.
What are the key properties of 5-amino-2-(2,2-dimethylpropylamino)benzonitrile?
5-amino-2-(2,2-dimethylpropylamino)benzonitrile has a molecular weight of 203.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,2-dimethylpropylamino)benzonitrile is sourced from PubChem (CID 61296921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).