3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride

C19H22Cl2N2O4 — CID 120611152

IUPAC3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)NCC(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H21ClN2O4.ClH/c20-14-9-13(10-17-19(14)26-8-7-25-17)16(23)11-22-18(24)6-5-12-3-1-2-4-15(12)21;/h1-4,9-10,16,23H,5-8,11,21H2,(H,22,24);1H
InChIKeyCYKPUCVRNAAJLW-UHFFFAOYSA-N
MW413.30 g/mol
LogP2.90
Rot. Bonds6

About 3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride

3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride (PubChem CID 120611152) has the molecular formula C19H22Cl2N2O4 and a molecular weight of 413.30 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride
PubChem CID120611152
Molecular FormulaC19H22Cl2N2O4
Molecular Weight413.30 g/mol
Exact Mass412.10
IUPAC Name3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)NCC(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H21ClN2O4.ClH/c20-14-9-13(10-17-19(14)26-8-7-25-17)16(23)11-22-18(24)6-5-12-3-1-2-4-15(12)21;/h1-4,9-10,16,23H,5-8,11,21H2,(H,22,24);1H
InChIKeyCYKPUCVRNAAJLW-UHFFFAOYSA-N
XLogP2.90
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride
CID 119332137
2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-3-methoxypropanamide;hydrochloride
CID 120990557
5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride
CID 120635163
1-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119332133
2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide
CID 124892016
3-(2-aminophenyl)-N-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]propanamide;hydrochloride
CID 120610983
3-(2-chlorophenyl)-N-(2-hydroxy-2-phenylethyl)propanamide
CID 43391345
3-(2-aminophenyl)-N-[2-(2,6-dichlorophenyl)propyl]propanamide;hydrochloride
CID 120610292
3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride
CID 120609675
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254909
(2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid
CID 107835782
3-(2-aminophenyl)-N-[2-(2,6-dichlorophenyl)propyl]propanamide
CID 120610293

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride (CID 120611152) is 3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride is Cl.Nc1ccccc1CCC(=O)NCC(O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride?
The InChIKey is CYKPUCVRNAAJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4.ClH/c20-14-9-13(10-17-19(14)26-8-7-25-17)16(23)11-22-18(24)6-5-12-3-1-2-4-15(12)21;/h1-4,9-10,16,23H,5-8,11,21H2,(H,22,24);1H.
What are the key properties of 3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride?
3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride has a molecular weight of 413.30 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride is sourced from PubChem (CID 120611152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).