2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile

C12H16N2O2 — CID 115131002

IUPAC2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile
SMILESCOc1ccc(CNCC#N)c(OC)c1C
InChIInChI=1S/C12H16N2O2/c1-9-11(15-2)5-4-10(12(9)16-3)8-14-7-6-13/h4-5,14H,7-8H2,1-3H3
InChIKeyUEFQUYOVYZINHQ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.63
Rot. Bonds5

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

2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile (PubChem CID 115131002) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile
PubChem CID115131002
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile
SMILESCOc1ccc(CNCC#N)c(OC)c1C
InChIInChI=1S/C12H16N2O2/c1-9-11(15-2)5-4-10(12(9)16-3)8-14-7-6-13/h4-5,14H,7-8H2,1-3H3
InChIKeyUEFQUYOVYZINHQ-UHFFFAOYSA-N
XLogP1.63
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
CID 139371375
N'-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylmethanediamine
CID 115226861
2-cyano-N-[(2,4-dimethoxy-3-methylphenyl)methyl]acetamide
CID 115173101
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 115257877
1-[(2,4-dimethoxy-3-methylphenyl)methylamino]propan-2-one
CID 115234740
1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200621
1-ethyl-2,4-dimethoxy-3-methylbenzene
CID 524865
5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one
CID 115236495
2-[(5-fluoro-2-methoxyphenyl)methylamino]acetonitrile
CID 115130950
N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine
CID 115866344
2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide
CID 117043515
3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile
CID 78974976

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile?
The IUPAC name of 2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile (CID 115131002) is 2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile.
What is the SMILES notation for 2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile?
The canonical SMILES for 2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile is COc1ccc(CNCC#N)c(OC)c1C.
What is the InChIKey of 2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile?
The InChIKey is UEFQUYOVYZINHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-11(15-2)5-4-10(12(9)16-3)8-14-7-6-13/h4-5,14H,7-8H2,1-3H3.
What are the key properties of 2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile?
2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile has a molecular weight of 220.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile is sourced from PubChem (CID 115131002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).