2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide

C13H18N2O2 — CID 117043515

IUPAC2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide
SMILESCOc1ccc(CCN(C)C#N)c(OC)c1C
InChIInChI=1S/C13H18N2O2/c1-10-12(16-3)6-5-11(13(10)17-4)7-8-15(2)9-14/h5-6H,7-8H2,1-4H3
InChIKeyMXWRYHQKVYWTQR-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.97
Rot. Bonds5

About 2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide

2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide (PubChem CID 117043515) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide.

Molecular Properties

Compound Name2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide
PubChem CID117043515
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide
SMILESCOc1ccc(CCN(C)C#N)c(OC)c1C
InChIInChI=1S/C13H18N2O2/c1-10-12(16-3)6-5-11(13(10)17-4)7-8-15(2)9-14/h5-6H,7-8H2,1-4H3
InChIKeyMXWRYHQKVYWTQR-UHFFFAOYSA-N
XLogP1.97
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide
CID 117043513
2-(2,5-dimethoxy-3,4-dimethylphenyl)ethyl-methylcyanamide
CID 117043597
(4-methoxy-2,3-dimethylphenyl)methyl-methylcyanamide
CID 117043360
2-(2,4-dimethoxy-3-methylphenyl)-N-(hydrazinylmethyl)-N-methylethanamine
CID 115261302
2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide
CID 117043452
2-(2-methoxy-5-propan-2-ylphenyl)ethyl-methylcyanamide
CID 117043469
2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile
CID 115131002
1-ethyl-2,4-dimethoxy-3-methylbenzene
CID 524865
1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide
CID 115172516
2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide
CID 117043560
[2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylamino]methanol
CID 115229495
2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide
CID 117043509

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide?
The IUPAC name of 2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide (CID 117043515) is 2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide.
What is the SMILES notation for 2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide?
The canonical SMILES for 2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide is COc1ccc(CCN(C)C#N)c(OC)c1C.
What is the InChIKey of 2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide?
The InChIKey is MXWRYHQKVYWTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-12(16-3)6-5-11(13(10)17-4)7-8-15(2)9-14/h5-6H,7-8H2,1-4H3.
What are the key properties of 2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide?
2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide has a molecular weight of 234.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide is sourced from PubChem (CID 117043515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).