3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane

C14H21N3 — CID 171541289

IUPAC3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane
SMILESCCC1CC1.CN(CN)c1cccc(C#N)c1
InChIInChI=1S/C9H11N3.C5H10/c1-12(7-11)9-4-2-3-8(5-9)6-10;1-2-5-3-4-5/h2-5H,7,11H2,1H3;5H,2-4H2,1H3
InChIKeySAFIDLKDQSKPOA-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.72
Rot. Bonds3

About 3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane

3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane (PubChem CID 171541289) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane.

Molecular Properties

Compound Name3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane
PubChem CID171541289
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane
SMILESCCC1CC1.CN(CN)c1cccc(C#N)c1
InChIInChI=1S/C9H11N3.C5H10/c1-12(7-11)9-4-2-3-8(5-9)6-10;1-2-5-3-4-5/h2-5H,7,11H2,1H3;5H,2-4H2,1H3
InChIKeySAFIDLKDQSKPOA-UHFFFAOYSA-N
XLogP2.72
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane?
The IUPAC name of 3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane (CID 171541289) is 3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane.
What is the SMILES notation for 3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane?
The canonical SMILES for 3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane is CCC1CC1.CN(CN)c1cccc(C#N)c1.
What is the InChIKey of 3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane?
The InChIKey is SAFIDLKDQSKPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3.C5H10/c1-12(7-11)9-4-2-3-8(5-9)6-10;1-2-5-3-4-5/h2-5H,7,11H2,1H3;5H,2-4H2,1H3.
What are the key properties of 3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane?
3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane has a molecular weight of 231.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane is sourced from PubChem (CID 171541289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).