2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile

C12H15ClN2O — CID 115131221

IUPAC2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile
SMILESCOc1cc(C)c(CCNCC#N)cc1Cl
InChIInChI=1S/C12H15ClN2O/c1-9-7-12(16-2)11(13)8-10(9)3-5-15-6-4-14/h7-8,15H,3,5-6H2,1-2H3
InChIKeyFHEZVRIJMFUPAC-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.31
Rot. Bonds5

About 2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile

2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile (PubChem CID 115131221) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile.

Molecular Properties

Compound Name2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile
PubChem CID115131221
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile
SMILESCOc1cc(C)c(CCNCC#N)cc1Cl
InChIInChI=1S/C12H15ClN2O/c1-9-7-12(16-2)11(13)8-10(9)3-5-15-6-4-14/h7-8,15H,3,5-6H2,1-2H3
InChIKeyFHEZVRIJMFUPAC-UHFFFAOYSA-N
XLogP2.31
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl]acetamide
CID 110788808
3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 115234028
2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide
CID 82481590
3-(5-chloro-4-methoxy-2-methylphenyl)-N-propan-2-ylpropan-1-amine
CID 98784567
1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035
3-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284469
[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol
CID 115228245
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426
4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile
CID 115231812
1-(5-chloro-4-methoxy-2-methylphenyl)-N,N-dimethylmethanamine
CID 70849706
N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine
CID 89373836
(5-chloro-4-methoxy-2-methylphenyl)methanamine
CID 82281020

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile?
The IUPAC name of 2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile (CID 115131221) is 2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile.
What is the SMILES notation for 2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile?
The canonical SMILES for 2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile is COc1cc(C)c(CCNCC#N)cc1Cl.
What is the InChIKey of 2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile?
The InChIKey is FHEZVRIJMFUPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-9-7-12(16-2)11(13)8-10(9)3-5-15-6-4-14/h7-8,15H,3,5-6H2,1-2H3.
What are the key properties of 2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile?
2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile has a molecular weight of 238.72 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile is sourced from PubChem (CID 115131221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).