3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile

C17H18ClN3 — CID 63511053

IUPAC3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile
SMILESCN(CCCNc1ccc(C#N)cc1Cl)c1ccccc1
InChIInChI=1S/C17H18ClN3/c1-21(15-6-3-2-4-7-15)11-5-10-20-17-9-8-14(13-19)12-16(17)18/h2-4,6-9,12,20H,5,10-11H2,1H3
InChIKeyQIOOZIHMNMQDCM-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.15
Rot. Bonds6

About 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile

3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile (PubChem CID 63511053) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile
PubChem CID63511053
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile
SMILESCN(CCCNc1ccc(C#N)cc1Cl)c1ccccc1
InChIInChI=1S/C17H18ClN3/c1-21(15-6-3-2-4-7-15)11-5-10-20-17-9-8-14(13-19)12-16(17)18/h2-4,6-9,12,20H,5,10-11H2,1H3
InChIKeyQIOOZIHMNMQDCM-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

2-(3-Chlorophenyl)-3-(4-(dimethylamino)phenyl)acrylonitrile
CID 5858764
1-Benzyl-4-((4-chlorophenyl)amino)piperidine-4-carbonitrile
CID 70418
2-(2-Chlorophenyl)-3-(4-(dimethylamino)phenyl)acrylonitrile
CID 926414
(S)-2-chloro-4-((3-chlorobenzyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 45272049
p-Dimethylaminobenzylidene-p-chlorophenylacetonitrile
CID 820254
N-Alpha-(4-chlorophenyl)-N4,N4-dimethyltoluene-alpha,4-diamine
CID 292416
N-(2-Chlorophenyl)-1-(2-phenylethyl)-4-piperidinamine
CID 23324799
4-chloro-2-[(N-piperidin-4-ylanilino)methyl]benzonitrile
CID 44455630
4-[(4-chloroanilino)methyl]-N,N-diethylaniline
CID 834671
N-Alpha-(3-chloro-para-tolyl)-N4,N4-dimethyl-alpha,4-toluenediamine
CID 5130172
Phenethylamine, 3-chloro-4-piperidino-, hydrochloride
CID 3054966
Phenethylamine, 3-chloro-beta-methyl-4-piperidino-, dihydrochloride
CID 217332

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile (CID 63511053) is 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile is CN(CCCNc1ccc(C#N)cc1Cl)c1ccccc1.
What is the InChIKey of 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile?
The InChIKey is QIOOZIHMNMQDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-21(15-6-3-2-4-7-15)11-5-10-20-17-9-8-14(13-19)12-16(17)18/h2-4,6-9,12,20H,5,10-11H2,1H3.
What are the key properties of 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile?
3-chloro-4-[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 3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile is sourced from PubChem (CID 63511053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).