3-(5-chloro-2-methylanilino)propanenitrile

C10H11ClN2 — CID 39239305

IUPAC3-(5-chloro-2-methylanilino)propanenitrile
SMILESCc1ccc(Cl)cc1NCCC#N
InChIInChI=1S/C10H11ClN2/c1-8-3-4-9(11)7-10(8)13-6-2-5-12/h3-4,7,13H,2,6H2,1H3
InChIKeyXIFZOYZZWFUAQV-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.97
Rot. Bonds3

About 3-(5-chloro-2-methylanilino)propanenitrile

3-(5-chloro-2-methylanilino)propanenitrile (PubChem CID 39239305) has the molecular formula C10H11ClN2 and a molecular weight of 194.66 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)propanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)propanenitrile
PubChem CID39239305
Molecular FormulaC10H11ClN2
Molecular Weight194.66 g/mol
Exact Mass194.06
IUPAC Name3-(5-chloro-2-methylanilino)propanenitrile
SMILESCc1ccc(Cl)cc1NCCC#N
InChIInChI=1S/C10H11ClN2/c1-8-3-4-9(11)7-10(8)13-6-2-5-12/h3-4,7,13H,2,6H2,1H3
InChIKeyXIFZOYZZWFUAQV-UHFFFAOYSA-N
XLogP2.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-iodoanilino)propanenitrile
CID 107635283
5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
CID 63420169
2-[1-[(5-chloro-2-methylanilino)methyl]cyclopropyl]acetonitrile
CID 65479940
N-(5-chloro-2-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28562912
N-(5-chloro-2-methylphenyl)-N',N'-dipropylethane-1,2-diamine
CID 54810001
5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline
CID 115881982
N-(5-chloro-2-methylphenyl)-N'-(2,6-dimethylphenyl)ethane-1,2-diamine
CID 54809835
3-(5-chloro-2-methylanilino)propanethioamide
CID 82081464
5-(5-chloro-2-methoxyanilino)pentanenitrile
CID 60678778
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 43082744
N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine
CID 54808537

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)propanenitrile?
The IUPAC name of 3-(5-chloro-2-methylanilino)propanenitrile (CID 39239305) is 3-(5-chloro-2-methylanilino)propanenitrile.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)propanenitrile?
The canonical SMILES for 3-(5-chloro-2-methylanilino)propanenitrile is Cc1ccc(Cl)cc1NCCC#N.
What is the InChIKey of 3-(5-chloro-2-methylanilino)propanenitrile?
The InChIKey is XIFZOYZZWFUAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2/c1-8-3-4-9(11)7-10(8)13-6-2-5-12/h3-4,7,13H,2,6H2,1H3.
What are the key properties of 3-(5-chloro-2-methylanilino)propanenitrile?
3-(5-chloro-2-methylanilino)propanenitrile has a molecular weight of 194.66 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)propanenitrile is sourced from PubChem (CID 39239305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).