1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride

C19H26ClN2O4S- — CID 162016483

IUPAC1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride
SMILESCc1ccccc1OCCN[C@H](C)Cc1ccc(CO)c(NS(=O)[O-])c1.Cl
InChIInChI=1S/C19H26N2O4S.ClH/c1-14-5-3-4-6-19(14)25-10-9-20-15(2)11-16-7-8-17(13-22)18(12-16)21-26(23)24;/h3-8,12,15,20-22H,9-11,13H2,1-2H3,(H,23,24);1H/p-1/t15-;/m1./s1
InChIKeyYJHBKTZUSUKZII-XFULWGLBSA-M
MW413.95 g/mol
LogP2.71
Rot. Bonds10

About 1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride

1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride (PubChem CID 162016483) has the molecular formula C19H26ClN2O4S- and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride.

Molecular Properties

Compound Name1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride
PubChem CID162016483
Molecular FormulaC19H26ClN2O4S-
Molecular Weight413.95 g/mol
Exact Mass413.13
IUPAC Name1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride
SMILESCc1ccccc1OCCN[C@H](C)Cc1ccc(CO)c(NS(=O)[O-])c1.Cl
InChIInChI=1S/C19H26N2O4S.ClH/c1-14-5-3-4-6-19(14)25-10-9-20-15(2)11-16-7-8-17(13-22)18(12-16)21-26(23)24;/h3-8,12,15,20-22H,9-11,13H2,1-2H3,(H,23,24);1H/p-1/t15-;/m1./s1
InChIKeyYJHBKTZUSUKZII-XFULWGLBSA-M
XLogP2.71
TPSA93.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate
CID 57264438
1-methoxy-N-[2-(2-methylphenoxy)ethyl]propan-2-amine
CID 60688548
1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid
CID 13178889
N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine
CID 14676142
[2-[2-(2-methylphenoxy)ethoxy]phenyl]methanol
CID 86767907
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
CID 87844412
phenyl-[2-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]methanone
CID 25272
N-methyl-2-(2-methylphenoxy)ethanamine;hydrochloride
CID 17178031
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
N-[2-fluoro-5-[2-(2-methylphenoxy)ethylcarbamoylamino]phenyl]-2-methylpropanamide
CID 72873722
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride?
The IUPAC name of 1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride (CID 162016483) is 1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride.
What is the SMILES notation for 1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride?
The canonical SMILES for 1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride is Cc1ccccc1OCCN[C@H](C)Cc1ccc(CO)c(NS(=O)[O-])c1.Cl.
What is the InChIKey of 1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride?
The InChIKey is YJHBKTZUSUKZII-XFULWGLBSA-M. The full InChI is InChI=1S/C19H26N2O4S.ClH/c1-14-5-3-4-6-19(14)25-10-9-20-15(2)11-16-7-8-17(13-22)18(12-16)21-26(23)24;/h3-8,12,15,20-22H,9-11,13H2,1-2H3,(H,23,24);1H/p-1/t15-;/m1./s1.
What are the key properties of 1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride?
1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride is sourced from PubChem (CID 162016483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).