2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile

C11H13ClN2O — CID 115131113

IUPAC2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
SMILESCOc1ccc(CN(C)CC#N)c(Cl)c1
InChIInChI=1S/C11H13ClN2O/c1-14(6-5-13)8-9-3-4-10(15-2)7-11(9)12/h3-4,7H,6,8H2,1-2H3
InChIKeyFJJPRXCYOMUTPN-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.30
Rot. Bonds4

About 2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile

2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile (PubChem CID 115131113) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
PubChem CID115131113
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
SMILESCOc1ccc(CN(C)CC#N)c(Cl)c1
InChIInChI=1S/C11H13ClN2O/c1-14(6-5-13)8-9-3-4-10(15-2)7-11(9)12/h3-4,7H,6,8H2,1-2H3
InChIKeyFJJPRXCYOMUTPN-UHFFFAOYSA-N
XLogP2.30
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol
CID 115228107
2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
CID 75482847
1-[(2-chloro-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 111824359
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(2-chloro-4-methoxyphenyl)-N-methylmethanamine
CID 115244233
1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837117
3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 115122219
(2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170143
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131065
2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133466
N-[(2-chloro-4-methoxyphenyl)methyl]-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 115208923
(2-chloro-4-methoxyphenyl)methanamine
CID 22467642
2-chloro-N-(cyanomethyl)-5-methoxy-N-methylbenzenesulfonamide
CID 75505544

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile?
The IUPAC name of 2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile (CID 115131113) is 2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile?
The canonical SMILES for 2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile is COc1ccc(CN(C)CC#N)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile?
The InChIKey is FJJPRXCYOMUTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-14(6-5-13)8-9-3-4-10(15-2)7-11(9)12/h3-4,7H,6,8H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile?
2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile has a molecular weight of 224.69 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile is sourced from PubChem (CID 115131113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).