(1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride

C17H21ClN2O5 — CID 171265053

IUPAC(1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCOc1cc([C@@H](N)[C@@H](O)Cc2ccccc2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C17H20N2O5.ClH/c1-23-15-9-12(13(19(21)22)10-16(15)24-2)17(18)14(20)8-11-6-4-3-5-7-11;/h3-7,9-10,14,17,20H,8,18H2,1-2H3;1H/t14-,17+;/m0./s1
InChIKeyCKZNAEHSROHESI-SQQLFYIASA-N
MW368.82 g/mol
LogP2.64
Rot. Bonds7

About (1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171265053) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
PubChem CID171265053
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Name(1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCOc1cc([C@@H](N)[C@@H](O)Cc2ccccc2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C17H20N2O5.ClH/c1-23-15-9-12(13(19(21)22)10-16(15)24-2)17(18)14(20)8-11-6-4-3-5-7-11;/h3-7,9-10,14,17,20H,8,18H2,1-2H3;1H/t14-,17+;/m0./s1
InChIKeyCKZNAEHSROHESI-SQQLFYIASA-N
XLogP2.64
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 44630810
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 7172148
(1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260969
(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262733
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171268568
(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171266887
(1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171263025
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-6-methoxyphenol;hydrochloride
CID 171270288
4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride
CID 171261156
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171261422
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride (CID 171265053) is (1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride is COc1cc([C@@H](N)[C@@H](O)Cc2ccccc2)c([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is CKZNAEHSROHESI-SQQLFYIASA-N. The full InChI is InChI=1S/C17H20N2O5.ClH/c1-23-15-9-12(13(19(21)22)10-16(15)24-2)17(18)14(20)8-11-6-4-3-5-7-11;/h3-7,9-10,14,17,20H,8,18H2,1-2H3;1H/t14-,17+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride has a molecular weight of 368.82 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171265053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).