3-(1,2-diaminoethyl)-4-ethylbenzonitrile

C11H15N3 — CID 130062223

IUPAC3-(1,2-diaminoethyl)-4-ethylbenzonitrile
SMILESCCc1ccc(C#N)cc1C(N)CN
InChIInChI=1S/C11H15N3/c1-2-9-4-3-8(6-12)5-10(9)11(14)7-13/h3-5,11H,2,7,13-14H2,1H3
InChIKeyUWIBBMHBVSWXBB-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.08
Rot. Bonds3

About 3-(1,2-diaminoethyl)-4-ethylbenzonitrile

3-(1,2-diaminoethyl)-4-ethylbenzonitrile (PubChem CID 130062223) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-(1,2-diaminoethyl)-4-ethylbenzonitrile.

Molecular Properties

Compound Name3-(1,2-diaminoethyl)-4-ethylbenzonitrile
PubChem CID130062223
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name3-(1,2-diaminoethyl)-4-ethylbenzonitrile
SMILESCCc1ccc(C#N)cc1C(N)CN
InChIInChI=1S/C11H15N3/c1-2-9-4-3-8(6-12)5-10(9)11(14)7-13/h3-5,11H,2,7,13-14H2,1H3
InChIKeyUWIBBMHBVSWXBB-UHFFFAOYSA-N
XLogP1.08
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile
CID 66516129
3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
CID 130742147
4-(difluoromethyl)-3-ethylbenzonitrile
CID 171631043
(3S)-3-amino-3-(2-ethyl-5-fluorophenyl)propanenitrile
CID 130658086
3-ethyl-4-(hydroxymethyl)benzonitrile
CID 24971956
4-(chloromethyl)-3-ethylbenzonitrile
CID 91883782
4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile
CID 114486330
3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
CID 130797872
4-(aminomethyl)-3-bromobenzonitrile
CID 82673286
4-(aminomethyl)-3-ethoxybenzonitrile;hydrochloride
CID 22476066
3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254106
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile
CID 55262887

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-diaminoethyl)-4-ethylbenzonitrile?
The IUPAC name of 3-(1,2-diaminoethyl)-4-ethylbenzonitrile (CID 130062223) is 3-(1,2-diaminoethyl)-4-ethylbenzonitrile.
What is the SMILES notation for 3-(1,2-diaminoethyl)-4-ethylbenzonitrile?
The canonical SMILES for 3-(1,2-diaminoethyl)-4-ethylbenzonitrile is CCc1ccc(C#N)cc1C(N)CN.
What is the InChIKey of 3-(1,2-diaminoethyl)-4-ethylbenzonitrile?
The InChIKey is UWIBBMHBVSWXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-2-9-4-3-8(6-12)5-10(9)11(14)7-13/h3-5,11H,2,7,13-14H2,1H3.
What are the key properties of 3-(1,2-diaminoethyl)-4-ethylbenzonitrile?
3-(1,2-diaminoethyl)-4-ethylbenzonitrile has a molecular weight of 189.26 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-diaminoethyl)-4-ethylbenzonitrile is sourced from PubChem (CID 130062223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).