2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide

C12H16N2O2 — CID 117043452

IUPAC2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide
SMILESCOc1ccc(OC)c(CCN(C)C#N)c1
InChIInChI=1S/C12H16N2O2/c1-14(9-13)7-6-10-8-11(15-2)4-5-12(10)16-3/h4-5,8H,6-7H2,1-3H3
InChIKeySPEZKBHEOPRCBA-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.66
Rot. Bonds5

About 2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide

2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide (PubChem CID 117043452) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide
PubChem CID117043452
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide
SMILESCOc1ccc(OC)c(CCN(C)C#N)c1
InChIInChI=1S/C12H16N2O2/c1-14(9-13)7-6-10-8-11(15-2)4-5-12(10)16-3/h4-5,8H,6-7H2,1-3H3
InChIKeySPEZKBHEOPRCBA-UHFFFAOYSA-N
XLogP1.66
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.66
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-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129677
2-(2-methoxy-5-propan-2-ylphenyl)ethyl-methylcyanamide
CID 117043469
N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 94272315
2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide
CID 117043513
2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide
CID 117043515
2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid
CID 115170385
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]-2-methylpropan-1-ol
CID 115133642
2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide
CID 117043560
2-(2,5-dimethoxy-3,4-dimethylphenyl)ethyl-methylcyanamide
CID 117043597
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]acetic acid
CID 94270324
N-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylpropan-2-amine;ethane
CID 142573770
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-hydroxy-N-methylpropanamide
CID 115141026

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide?
The IUPAC name of 2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide (CID 117043452) is 2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide is COc1ccc(OC)c(CCN(C)C#N)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide?
The InChIKey is SPEZKBHEOPRCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14(9-13)7-6-10-8-11(15-2)4-5-12(10)16-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide?
2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide has a molecular weight of 220.27 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide is sourced from PubChem (CID 117043452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).