2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile

C12H16N2O3 — CID 139371375

IUPAC2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
SMILESCOc1ccc(CNCC#N)c(OC)c1OC
InChIInChI=1S/C12H16N2O3/c1-15-10-5-4-9(8-14-7-6-13)11(16-2)12(10)17-3/h4-5,14H,7-8H2,1-3H3
InChIKeyBWCYZKLBHLWVRV-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.33
Rot. Bonds6

About 2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile

2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile (PubChem CID 139371375) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
PubChem CID139371375
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
SMILESCOc1ccc(CNCC#N)c(OC)c1OC
InChIInChI=1S/C12H16N2O3/c1-15-10-5-4-9(8-14-7-6-13)11(16-2)12(10)17-3/h4-5,14H,7-8H2,1-3H3
InChIKeyBWCYZKLBHLWVRV-UHFFFAOYSA-N
XLogP1.33
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile
CID 115131002
N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine
CID 115866344
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 4719122
3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile
CID 78974976
N,N-dimethyl-2-[(2,3,4-trimethoxyphenyl)methylamino]acetamide
CID 43214462
2-[(5-fluoro-2-methoxyphenyl)methylamino]acetonitrile
CID 115130950
1-(3,4-dimethoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;hydrochloride
CID 47008110
1-(4-chlorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 52526472
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231
N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine
CID 107267050
2-ethoxy-2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 114941178

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile?
The IUPAC name of 2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile (CID 139371375) is 2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile.
What is the SMILES notation for 2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile?
The canonical SMILES for 2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile is COc1ccc(CNCC#N)c(OC)c1OC.
What is the InChIKey of 2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile?
The InChIKey is BWCYZKLBHLWVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-15-10-5-4-9(8-14-7-6-13)11(16-2)12(10)17-3/h4-5,14H,7-8H2,1-3H3.
What are the key properties of 2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile?
2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile has a molecular weight of 236.27 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile is sourced from PubChem (CID 139371375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).