3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile

C11H12N2 — CID 94556811

IUPAC3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile
SMILESN#Cc1cccc([C@@H]2C[C@H]2CN)c1
InChIInChI=1S/C11H12N2/c12-6-8-2-1-3-9(4-8)11-5-10(11)7-13/h1-4,10-11H,5,7,13H2/t10-,11-/m0/s1
InChIKeyMLQXPZHKJQNZTQ-QWRGUYRKSA-N
MW172.23 g/mol
LogP1.62
Rot. Bonds2

About 3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile

3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile (PubChem CID 94556811) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile
PubChem CID94556811
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile
SMILESN#Cc1cccc([C@@H]2C[C@H]2CN)c1
InChIInChI=1S/C11H12N2/c12-6-8-2-1-3-9(4-8)11-5-10(11)7-13/h1-4,10-11H,5,7,13H2/t10-,11-/m0/s1
InChIKeyMLQXPZHKJQNZTQ-QWRGUYRKSA-N
XLogP1.62
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile?
The IUPAC name of 3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile (CID 94556811) is 3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile.
What is the SMILES notation for 3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile?
The canonical SMILES for 3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile is N#Cc1cccc([C@@H]2C[C@H]2CN)c1.
What is the InChIKey of 3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile?
The InChIKey is MLQXPZHKJQNZTQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H12N2/c12-6-8-2-1-3-9(4-8)11-5-10(11)7-13/h1-4,10-11H,5,7,13H2/t10-,11-/m0/s1.
What are the key properties of 3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile?
3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile has a molecular weight of 172.23 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile is sourced from PubChem (CID 94556811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).