4-chloro-2-[3-(ethylamino)propylamino]benzonitrile

C12H16ClN3 — CID 63083474

IUPAC4-chloro-2-[3-(ethylamino)propylamino]benzonitrile
SMILESCCNCCCNc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H16ClN3/c1-2-15-6-3-7-16-12-8-11(13)5-4-10(12)9-14/h4-5,8,15-16H,2-3,6-7H2,1H3
InChIKeyQOUHXEBNJJMOCP-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.62
Rot. Bonds6

About 4-chloro-2-[3-(ethylamino)propylamino]benzonitrile

4-chloro-2-[3-(ethylamino)propylamino]benzonitrile (PubChem CID 63083474) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 4-chloro-2-[3-(ethylamino)propylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[3-(ethylamino)propylamino]benzonitrile
PubChem CID63083474
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name4-chloro-2-[3-(ethylamino)propylamino]benzonitrile
SMILESCCNCCCNc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H16ClN3/c1-2-15-6-3-7-16-12-8-11(13)5-4-10(12)9-14/h4-5,8,15-16H,2-3,6-7H2,1H3
InChIKeyQOUHXEBNJJMOCP-UHFFFAOYSA-N
XLogP2.62
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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4-chloro-2-(3-cyclopropylpropylamino)benzonitrile
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4-chloro-2-(2-propylsulfonylethylamino)benzonitrile
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CID 113440744
2-(5-chloro-2-cyanoanilino)-N-ethylacetamide
CID 63081915
4-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile
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2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
CID 107280607
4-chloro-2-(2-methylidenebutylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(ethylamino)propylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[3-(ethylamino)propylamino]benzonitrile (CID 63083474) is 4-chloro-2-[3-(ethylamino)propylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[3-(ethylamino)propylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[3-(ethylamino)propylamino]benzonitrile is CCNCCCNc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[3-(ethylamino)propylamino]benzonitrile?
The InChIKey is QOUHXEBNJJMOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-2-15-6-3-7-16-12-8-11(13)5-4-10(12)9-14/h4-5,8,15-16H,2-3,6-7H2,1H3.
What are the key properties of 4-chloro-2-[3-(ethylamino)propylamino]benzonitrile?
4-chloro-2-[3-(ethylamino)propylamino]benzonitrile has a molecular weight of 237.73 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(ethylamino)propylamino]benzonitrile is sourced from PubChem (CID 63083474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).