3-amino-4-(dicyclopropylmethylamino)benzonitrile

C14H17N3 — CID 54958712

IUPAC3-amino-4-(dicyclopropylmethylamino)benzonitrile
SMILESN#Cc1ccc(NC(C2CC2)C2CC2)c(N)c1
InChIInChI=1S/C14H17N3/c15-8-9-1-6-13(12(16)7-9)17-14(10-2-3-10)11-4-5-11/h1,6-7,10-11,14,17H,2-5,16H2
InChIKeyGLJNHBXOJDKLBI-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.74
Rot. Bonds4

About 3-amino-4-(dicyclopropylmethylamino)benzonitrile

3-amino-4-(dicyclopropylmethylamino)benzonitrile (PubChem CID 54958712) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-amino-4-(dicyclopropylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(dicyclopropylmethylamino)benzonitrile
PubChem CID54958712
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name3-amino-4-(dicyclopropylmethylamino)benzonitrile
SMILESN#Cc1ccc(NC(C2CC2)C2CC2)c(N)c1
InChIInChI=1S/C14H17N3/c15-8-9-1-6-13(12(16)7-9)17-14(10-2-3-10)11-4-5-11/h1,6-7,10-11,14,17H,2-5,16H2
InChIKeyGLJNHBXOJDKLBI-UHFFFAOYSA-N
XLogP2.74
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.74
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

3-chloro-4-(dicyclopropylmethylamino)benzonitrile
CID 63094126
3-amino-4-(cyclopropylamino)benzonitrile
CID 43517994
3-amino-4-(1-cyclohexylpropylamino)benzonitrile
CID 62405724
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
3-amino-4-(thian-4-ylmethylamino)benzonitrile
CID 113487266
3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile
CID 18509705
3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83177951
3-amino-4-(hexan-2-ylamino)benzonitrile
CID 62196415
3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile
CID 54953458
3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile
CID 64740902
4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile
CID 82808861

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(dicyclopropylmethylamino)benzonitrile?
The IUPAC name of 3-amino-4-(dicyclopropylmethylamino)benzonitrile (CID 54958712) is 3-amino-4-(dicyclopropylmethylamino)benzonitrile.
What is the SMILES notation for 3-amino-4-(dicyclopropylmethylamino)benzonitrile?
The canonical SMILES for 3-amino-4-(dicyclopropylmethylamino)benzonitrile is N#Cc1ccc(NC(C2CC2)C2CC2)c(N)c1.
What is the InChIKey of 3-amino-4-(dicyclopropylmethylamino)benzonitrile?
The InChIKey is GLJNHBXOJDKLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c15-8-9-1-6-13(12(16)7-9)17-14(10-2-3-10)11-4-5-11/h1,6-7,10-11,14,17H,2-5,16H2.
What are the key properties of 3-amino-4-(dicyclopropylmethylamino)benzonitrile?
3-amino-4-(dicyclopropylmethylamino)benzonitrile has a molecular weight of 227.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(dicyclopropylmethylamino)benzonitrile is sourced from PubChem (CID 54958712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).