3-(1-aminoethyl)-4,5-dimethylbenzonitrile

C11H14N2 — CID 117277134

IUPAC3-(1-aminoethyl)-4,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C(C)N)c1C
InChIInChI=1S/C11H14N2/c1-7-4-10(6-12)5-11(8(7)2)9(3)13/h4-5,9H,13H2,1-3H3
InChIKeyNUIIWYZLDXOGQF-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.19
Rot. Bonds1

About 3-(1-aminoethyl)-4,5-dimethylbenzonitrile

3-(1-aminoethyl)-4,5-dimethylbenzonitrile (PubChem CID 117277134) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 3-(1-aminoethyl)-4,5-dimethylbenzonitrile.

Molecular Properties

Compound Name3-(1-aminoethyl)-4,5-dimethylbenzonitrile
PubChem CID117277134
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name3-(1-aminoethyl)-4,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C(C)N)c1C
InChIInChI=1S/C11H14N2/c1-7-4-10(6-12)5-11(8(7)2)9(3)13/h4-5,9H,13H2,1-3H3
InChIKeyNUIIWYZLDXOGQF-UHFFFAOYSA-N
XLogP2.19
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-4,5-dimethylbenzonitrile?
The IUPAC name of 3-(1-aminoethyl)-4,5-dimethylbenzonitrile (CID 117277134) is 3-(1-aminoethyl)-4,5-dimethylbenzonitrile.
What is the SMILES notation for 3-(1-aminoethyl)-4,5-dimethylbenzonitrile?
The canonical SMILES for 3-(1-aminoethyl)-4,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C(C)N)c1C.
What is the InChIKey of 3-(1-aminoethyl)-4,5-dimethylbenzonitrile?
The InChIKey is NUIIWYZLDXOGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-7-4-10(6-12)5-11(8(7)2)9(3)13/h4-5,9H,13H2,1-3H3.
What are the key properties of 3-(1-aminoethyl)-4,5-dimethylbenzonitrile?
3-(1-aminoethyl)-4,5-dimethylbenzonitrile has a molecular weight of 174.25 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-4,5-dimethylbenzonitrile is sourced from PubChem (CID 117277134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).