5-chloro-2-[2-(methylamino)ethylamino]benzonitrile

C10H12ClN3 — CID 62658191

IUPAC5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
SMILESCNCCNc1ccc(Cl)cc1C#N
InChIInChI=1S/C10H12ClN3/c1-13-4-5-14-10-3-2-9(11)6-8(10)7-12/h2-3,6,13-14H,4-5H2,1H3
InChIKeyJAEGZCIRGXHFGU-UHFFFAOYSA-N
MW209.68 g/mol
LogP1.84
Rot. Bonds4

About 5-chloro-2-[2-(methylamino)ethylamino]benzonitrile

5-chloro-2-[2-(methylamino)ethylamino]benzonitrile (PubChem CID 62658191) has the molecular formula C10H12ClN3 and a molecular weight of 209.68 g/mol. Its IUPAC name is 5-chloro-2-[2-(methylamino)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
PubChem CID62658191
Molecular FormulaC10H12ClN3
Molecular Weight209.68 g/mol
Exact Mass209.07
IUPAC Name5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
SMILESCNCCNc1ccc(Cl)cc1C#N
InChIInChI=1S/C10H12ClN3/c1-13-4-5-14-10-3-2-9(11)6-8(10)7-12/h2-3,6,13-14H,4-5H2,1H3
InChIKeyJAEGZCIRGXHFGU-UHFFFAOYSA-N
XLogP1.84
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 51.84
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

5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 115302990
5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
CID 62494859
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile
CID 115306630
N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide
CID 133282125
5-chloro-2-(2-hydroxypropylamino)benzonitrile
CID 62493477
4-(4-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80539560
2-(4-chloro-2-cyanoanilino)ethyl carbamate
CID 83209624
5-(4-chloro-2-cyanoanilino)pentanamide
CID 106236844
5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile
CID 63510883
2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile
CID 115306119
3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide
CID 103823237

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(methylamino)ethylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[2-(methylamino)ethylamino]benzonitrile (CID 62658191) is 5-chloro-2-[2-(methylamino)ethylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[2-(methylamino)ethylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[2-(methylamino)ethylamino]benzonitrile is CNCCNc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[2-(methylamino)ethylamino]benzonitrile?
The InChIKey is JAEGZCIRGXHFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3/c1-13-4-5-14-10-3-2-9(11)6-8(10)7-12/h2-3,6,13-14H,4-5H2,1H3.
What are the key properties of 5-chloro-2-[2-(methylamino)ethylamino]benzonitrile?
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile has a molecular weight of 209.68 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(methylamino)ethylamino]benzonitrile is sourced from PubChem (CID 62658191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).