3-[1-(1-aminoethyl)cyclopropyl]benzonitrile

C12H14N2 — CID 117280517

IUPAC3-[1-(1-aminoethyl)cyclopropyl]benzonitrile
SMILESCC(N)C1(c2cccc(C#N)c2)CC1
InChIInChI=1S/C12H14N2/c1-9(14)12(5-6-12)11-4-2-3-10(7-11)8-13/h2-4,7,9H,5-6,14H2,1H3
InChIKeyDMTAAUHPVABDCN-UHFFFAOYSA-N
MW186.26 g/mol
LogP1.94
Rot. Bonds2

About 3-[1-(1-aminoethyl)cyclopropyl]benzonitrile

3-[1-(1-aminoethyl)cyclopropyl]benzonitrile (PubChem CID 117280517) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-[1-(1-aminoethyl)cyclopropyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(1-aminoethyl)cyclopropyl]benzonitrile
PubChem CID117280517
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3-[1-(1-aminoethyl)cyclopropyl]benzonitrile
SMILESCC(N)C1(c2cccc(C#N)c2)CC1
InChIInChI=1S/C12H14N2/c1-9(14)12(5-6-12)11-4-2-3-10(7-11)8-13/h2-4,7,9H,5-6,14H2,1H3
InChIKeyDMTAAUHPVABDCN-UHFFFAOYSA-N
XLogP1.94
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[3-(difluoromethyl)phenyl]cyclopropyl]ethanamine
CID 117301569
3-(1-methylcyclopentyl)benzonitrile
CID 23371913
1-[1-[3-(methoxymethyl)phenyl]cyclopropyl]ethanamine
CID 117293808
3-(1-hydroxycyclobutyl)benzonitrile
CID 141367616
1-[1-(3-cyclopropyloxyphenyl)cyclopropyl]ethanamine
CID 117309977
1-[1-[3-(2-fluoro-2-methylpropyl)phenyl]cyclopropyl]ethanamine
CID 117343526
(1R)-1-(1-phenylcyclohexyl)ethanamine
CID 78998571
1-(1-phenylcyclopentyl)ethanamine;hydrochloride
CID 75466877
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
2-[3-[1-(1-aminoethyl)cyclopropyl]phenyl]-1,2-oxazolidin-3-one
CID 117368198
3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile
CID 125426912
3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile
CID 121450261

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-aminoethyl)cyclopropyl]benzonitrile?
The IUPAC name of 3-[1-(1-aminoethyl)cyclopropyl]benzonitrile (CID 117280517) is 3-[1-(1-aminoethyl)cyclopropyl]benzonitrile.
What is the SMILES notation for 3-[1-(1-aminoethyl)cyclopropyl]benzonitrile?
The canonical SMILES for 3-[1-(1-aminoethyl)cyclopropyl]benzonitrile is CC(N)C1(c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[1-(1-aminoethyl)cyclopropyl]benzonitrile?
The InChIKey is DMTAAUHPVABDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-9(14)12(5-6-12)11-4-2-3-10(7-11)8-13/h2-4,7,9H,5-6,14H2,1H3.
What are the key properties of 3-[1-(1-aminoethyl)cyclopropyl]benzonitrile?
3-[1-(1-aminoethyl)cyclopropyl]benzonitrile has a molecular weight of 186.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-aminoethyl)cyclopropyl]benzonitrile is sourced from PubChem (CID 117280517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).