2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide

C11H12Cl2N2O — CID 117043509

IUPAC2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide
SMILESCOc1c(Cl)cc(Cl)cc1CCN(C)C#N
InChIInChI=1S/C11H12Cl2N2O/c1-15(7-14)4-3-8-5-9(12)6-10(13)11(8)16-2/h5-6H,3-4H2,1-2H3
InChIKeyKMBVVHRSKWQVRC-UHFFFAOYSA-N
MW259.14 g/mol
LogP2.96
Rot. Bonds4

About 2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide

2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide (PubChem CID 117043509) has the molecular formula C11H12Cl2N2O and a molecular weight of 259.14 g/mol. Its IUPAC name is 2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide.

Molecular Properties

Compound Name2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide
PubChem CID117043509
Molecular FormulaC11H12Cl2N2O
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide
SMILESCOc1c(Cl)cc(Cl)cc1CCN(C)C#N
InChIInChI=1S/C11H12Cl2N2O/c1-15(7-14)4-3-8-5-9(12)6-10(13)11(8)16-2/h5-6H,3-4H2,1-2H3
InChIKeyKMBVVHRSKWQVRC-UHFFFAOYSA-N
XLogP2.96
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,5-dimethoxy-3,4-dimethylphenyl)ethyl-methylcyanamide
CID 117043597
1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene
CID 82477195
(3,5-dichloro-2-methoxyphenyl)-methylcyanamide
CID 117043212
1-(2-bromoethyl)-3,5-dichloro-2-methoxybenzene
CID 82489523
1,5-dichloro-3-ethyl-2-methoxybenzene
CID 71215672
3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
CID 82470720
2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide
CID 117043515
N'-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]methanediamine
CID 115226065
2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide
CID 117043513
2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide
CID 117043452
5-(3,5-dichloro-2-methoxyphenyl)pentane-2,3-diol
CID 83941161
1-(3,5-dichloro-2-methoxyphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260966

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide?
The IUPAC name of 2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide (CID 117043509) is 2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide.
What is the SMILES notation for 2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide?
The canonical SMILES for 2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide is COc1c(Cl)cc(Cl)cc1CCN(C)C#N.
What is the InChIKey of 2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide?
The InChIKey is KMBVVHRSKWQVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O/c1-15(7-14)4-3-8-5-9(12)6-10(13)11(8)16-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide?
2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide has a molecular weight of 259.14 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide is sourced from PubChem (CID 117043509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).