4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol

C19H24ClNO4 — CID 59046182

IUPAC4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol
SMILESCOc1ccc(CN(C[C@H](O)c2ccc(O)c(O)c2)C(C)C)cc1Cl
InChIInChI=1S/C19H24ClNO4/c1-12(2)21(10-13-4-7-19(25-3)15(20)8-13)11-18(24)14-5-6-16(22)17(23)9-14/h4-9,12,18,22-24H,10-11H2,1-3H3/t18-/m0/s1
InChIKeyNHFUFMFHBRZQFK-SFHVURJKSA-N
MW365.86 g/mol
LogP3.70
Rot. Bonds7

About 4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol

4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol (PubChem CID 59046182) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is 4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol
PubChem CID59046182
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Name4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol
SMILESCOc1ccc(CN(C[C@H](O)c2ccc(O)c(O)c2)C(C)C)cc1Cl
InChIInChI=1S/C19H24ClNO4/c1-12(2)21(10-13-4-7-19(25-3)15(20)8-13)11-18(24)14-5-6-16(22)17(23)9-14/h4-9,12,18,22-24H,10-11H2,1-3H3/t18-/m0/s1
InChIKeyNHFUFMFHBRZQFK-SFHVURJKSA-N
XLogP3.70
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)methyl-methylamino]-1-phenylethanol
CID 20766059
1-(3-chlorophenyl)-2-[(3,4-dichlorophenyl)methyl-[(1R)-1-(3,4-dimethoxyphenyl)propyl]amino]ethanol
CID 173340486
N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79698882
N-[(3-chloro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115140765
4-[[[2-(3-chlorophenyl)-2-hydroxyethyl]-methylamino]methyl]-2-methoxyphenol
CID 111825465
4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol
CID 174965052
1-(3-chloro-4-methoxyphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263145
4-[3-amino-2-(3-chloro-4-methoxyphenyl)propyl]-2-chlorophenol
CID 83973477
1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 111107828
1-(3-chloro-4-methoxyphenyl)-5-methylheptan-1-ol
CID 167489214
2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339643
4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 65058862

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of 4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol (CID 59046182) is 4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol is COc1ccc(CN(C[C@H](O)c2ccc(O)c(O)c2)C(C)C)cc1Cl.
What is the InChIKey of 4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol?
The InChIKey is NHFUFMFHBRZQFK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24ClNO4/c1-12(2)21(10-13-4-7-19(25-3)15(20)8-13)11-18(24)14-5-6-16(22)17(23)9-14/h4-9,12,18,22-24H,10-11H2,1-3H3/t18-/m0/s1.
What are the key properties of 4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol?
4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol has a molecular weight of 365.86 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-[(3-chloro-4-methoxyphenyl)methyl-propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol is sourced from PubChem (CID 59046182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).