5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile

C14H17N3 — CID 114095326

IUPAC5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile
SMILESN#Cc1cc(N)ccc1NCC1(C2CC2)CC1
InChIInChI=1S/C14H17N3/c15-8-10-7-12(16)3-4-13(10)17-9-14(5-6-14)11-1-2-11/h3-4,7,11,17H,1-2,5-6,9,16H2
InChIKeyWTIQMAQMYGEBOU-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.74
Rot. Bonds4

About 5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile

5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile (PubChem CID 114095326) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile
PubChem CID114095326
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile
SMILESN#Cc1cc(N)ccc1NCC1(C2CC2)CC1
InChIInChI=1S/C14H17N3/c15-8-10-7-12(16)3-4-13(10)17-9-14(5-6-14)11-1-2-11/h3-4,7,11,17H,1-2,5-6,9,16H2
InChIKeyWTIQMAQMYGEBOU-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

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CID 61296175
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CID 15827829
5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile
CID 61295779
5-amino-2-[(3-methyl-2-propan-2-ylbutyl)amino]benzonitrile
CID 102903567
5-amino-2-(2-methylsulfanylethylamino)benzonitrile
CID 63983327
2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile
CID 114096032
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 114127047
5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 55087026
5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile
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5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
CID 66168200

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile?
The IUPAC name of 5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile (CID 114095326) is 5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile.
What is the SMILES notation for 5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile?
The canonical SMILES for 5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile is N#Cc1cc(N)ccc1NCC1(C2CC2)CC1.
What is the InChIKey of 5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile?
The InChIKey is WTIQMAQMYGEBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c15-8-10-7-12(16)3-4-13(10)17-9-14(5-6-14)11-1-2-11/h3-4,7,11,17H,1-2,5-6,9,16H2.
What are the key properties of 5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile?
5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]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 5-amino-2-[(1-cyclopropylcyclopropyl)methylamino]benzonitrile is sourced from PubChem (CID 114095326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).