2-(3-chloro-N,4-dimethylanilino)acetonitrile

C10H11ClN2 — CID 82112115

IUPAC2-(3-chloro-N,4-dimethylanilino)acetonitrile
SMILESCc1ccc(N(C)CC#N)cc1Cl
InChIInChI=1S/C10H11ClN2/c1-8-3-4-9(7-10(8)11)13(2)6-5-12/h3-4,7H,6H2,1-2H3
InChIKeyZOSWXSBRFXZKHQ-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.61
Rot. Bonds2

About 2-(3-chloro-N,4-dimethylanilino)acetonitrile

2-(3-chloro-N,4-dimethylanilino)acetonitrile (PubChem CID 82112115) has the molecular formula C10H11ClN2 and a molecular weight of 194.66 g/mol. Its IUPAC name is 2-(3-chloro-N,4-dimethylanilino)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-N,4-dimethylanilino)acetonitrile
PubChem CID82112115
Molecular FormulaC10H11ClN2
Molecular Weight194.66 g/mol
Exact Mass194.06
IUPAC Name2-(3-chloro-N,4-dimethylanilino)acetonitrile
SMILESCc1ccc(N(C)CC#N)cc1Cl
InChIInChI=1S/C10H11ClN2/c1-8-3-4-9(7-10(8)11)13(2)6-5-12/h3-4,7H,6H2,1-2H3
InChIKeyZOSWXSBRFXZKHQ-UHFFFAOYSA-N
XLogP2.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-methylphenyl)-methylcyanamide
CID 117029380
N'-(3-chloro-4-methylphenyl)-N'-methylethane-1,2-diamine
CID 28772652
3-chloro-N,N,4-trimethylaniline
CID 12637287
3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
CID 82318524
2-(2,4-dichloro-N-methylanilino)acetonitrile
CID 82113638
2-(N,3,5-trimethylanilino)acetonitrile
CID 61036155
2-(N-methyl-4-phenylanilino)acetonitrile
CID 115130840
2-(N,2-dimethyl-5-propan-2-ylanilino)acetonitrile
CID 115130881
2-(N-methyl-4-methylsulfonylanilino)acetonitrile
CID 115130886
3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide
CID 63195064
2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile
CID 115130898
2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile
CID 115130903

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N,4-dimethylanilino)acetonitrile?
The IUPAC name of 2-(3-chloro-N,4-dimethylanilino)acetonitrile (CID 82112115) is 2-(3-chloro-N,4-dimethylanilino)acetonitrile.
What is the SMILES notation for 2-(3-chloro-N,4-dimethylanilino)acetonitrile?
The canonical SMILES for 2-(3-chloro-N,4-dimethylanilino)acetonitrile is Cc1ccc(N(C)CC#N)cc1Cl.
What is the InChIKey of 2-(3-chloro-N,4-dimethylanilino)acetonitrile?
The InChIKey is ZOSWXSBRFXZKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2/c1-8-3-4-9(7-10(8)11)13(2)6-5-12/h3-4,7H,6H2,1-2H3.
What are the key properties of 2-(3-chloro-N,4-dimethylanilino)acetonitrile?
2-(3-chloro-N,4-dimethylanilino)acetonitrile has a molecular weight of 194.66 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N,4-dimethylanilino)acetonitrile is sourced from PubChem (CID 82112115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).