2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile

C12H16ClN3 — CID 2804370

IUPAC2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile
SMILESCN(C)CCCNc1cccc(Cl)c1C#N
InChIInChI=1S/C12H16ClN3/c1-16(2)8-4-7-15-12-6-3-5-11(13)10(12)9-14/h3,5-6,15H,4,7-8H2,1-2H3
InChIKeyMKRCCBFCOCHWAC-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.58
Rot. Bonds5

About 2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile

2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile (PubChem CID 2804370) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile
PubChem CID2804370
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile
SMILESCN(C)CCCNc1cccc(Cl)c1C#N
InChIInChI=1S/C12H16ClN3/c1-16(2)8-4-7-15-12-6-3-5-11(13)10(12)9-14/h3,5-6,15H,4,7-8H2,1-2H3
InChIKeyMKRCCBFCOCHWAC-UHFFFAOYSA-N
XLogP2.58
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile?
The IUPAC name of 2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile (CID 2804370) is 2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile?
The canonical SMILES for 2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile is CN(C)CCCNc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile?
The InChIKey is MKRCCBFCOCHWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-16(2)8-4-7-15-12-6-3-5-11(13)10(12)9-14/h3,5-6,15H,4,7-8H2,1-2H3.
What are the key properties of 2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile?
2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile has a molecular weight of 237.73 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(dimethylamino)propylamino]benzonitrile is sourced from PubChem (CID 2804370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).