2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate

C12H19ClN2O4 — CID 142758338

IUPAC2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate
SMILESCOc1ccc(CCN(Cl)C(=O)CN)cc1OC.O
InChIInChI=1S/C12H17ClN2O3.H2O/c1-17-10-4-3-9(7-11(10)18-2)5-6-15(13)12(16)8-14;/h3-4,7H,5-6,8,14H2,1-2H3;1H2
InChIKeyJVGVIYFWXZXLOH-UHFFFAOYSA-N
MW290.75 g/mol
LogP0.36
Rot. Bonds6

About 2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate

2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate (PubChem CID 142758338) has the molecular formula C12H19ClN2O4 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate.

Molecular Properties

Compound Name2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate
PubChem CID142758338
Molecular FormulaC12H19ClN2O4
Molecular Weight290.75 g/mol
Exact Mass290.10
IUPAC Name2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate
SMILESCOc1ccc(CCN(Cl)C(=O)CN)cc1OC.O
InChIInChI=1S/C12H17ClN2O3.H2O/c1-17-10-4-3-9(7-11(10)18-2)5-6-15(13)12(16)8-14;/h3-4,7H,5-6,8,14H2,1-2H3;1H2
InChIKeyJVGVIYFWXZXLOH-UHFFFAOYSA-N
XLogP0.36
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl-(3-hydroxypropyl)carbamic acid
CID 69147976
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
[4-(2-aminoethyl)-2-methoxyphenyl] carbamate
CID 173379178
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376
N-(3-aminopropyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 22954106
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
N-(2-aminoethyl)-2-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 120884990
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 14237547
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 145301444
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate?
The IUPAC name of 2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate (CID 142758338) is 2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate.
What is the SMILES notation for 2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate?
The canonical SMILES for 2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate is COc1ccc(CCN(Cl)C(=O)CN)cc1OC.O.
What is the InChIKey of 2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate?
The InChIKey is JVGVIYFWXZXLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3.H2O/c1-17-10-4-3-9(7-11(10)18-2)5-6-15(13)12(16)8-14;/h3-4,7H,5-6,8,14H2,1-2H3;1H2.
What are the key properties of 2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate?
2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate has a molecular weight of 290.75 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrate is sourced from PubChem (CID 142758338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).