5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile

C17H18ClN3 — CID 63510883

IUPAC5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile
SMILESCN(CCCNc1ccc(Cl)cc1C#N)c1ccccc1
InChIInChI=1S/C17H18ClN3/c1-21(16-6-3-2-4-7-16)11-5-10-20-17-9-8-15(18)12-14(17)13-19/h2-4,6-9,12,20H,5,10-11H2,1H3
InChIKeyGSBGSCZWUKJFGE-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.15
Rot. Bonds6

About 5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile

5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile (PubChem CID 63510883) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile
PubChem CID63510883
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile
SMILESCN(CCCNc1ccc(Cl)cc1C#N)c1ccccc1
InChIInChI=1S/C17H18ClN3/c1-21(16-6-3-2-4-7-16)11-5-10-20-17-9-8-15(18)12-14(17)13-19/h2-4,6-9,12,20H,5,10-11H2,1H3
InChIKeyGSBGSCZWUKJFGE-UHFFFAOYSA-N
XLogP4.15
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 54.15
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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Related Compounds

5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile
CID 107926867
3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile
CID 63511053
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672
2-chloro-6-[3-(N-methylanilino)propylamino]pyridine-4-carbonitrile
CID 83077592
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
5-(4-chloro-2-cyanoanilino)pentanamide
CID 106236844
5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile
CID 133302013
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile
CID 133286162
2-(4-chloro-2-cyanoanilino)-N,N-dimethylacetamide
CID 62492640
N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine
CID 114841319

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile (CID 63510883) is 5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile is CN(CCCNc1ccc(Cl)cc1C#N)c1ccccc1.
What is the InChIKey of 5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile?
The InChIKey is GSBGSCZWUKJFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-21(16-6-3-2-4-7-16)11-5-10-20-17-9-8-15(18)12-14(17)13-19/h2-4,6-9,12,20H,5,10-11H2,1H3.
What are the key properties of 5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile?
5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile has a molecular weight of 299.81 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile is sourced from PubChem (CID 63510883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).