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

C16H19ClN2O3 — CID 171263025

IUPAC(1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCc1ccc([C@@H](N)[C@@H](O)Cc2ccccc2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H18N2O3.ClH/c1-11-7-8-13(10-14(11)18(20)21)16(17)15(19)9-12-5-3-2-4-6-12;/h2-8,10,15-16,19H,9,17H2,1H3;1H/t15-,16+;/m0./s1
InChIKeyKKBBFZUDQGAGKV-IDVLALEDSA-N
MW322.79 g/mol
LogP2.93
Rot. Bonds5

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

(1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171263025) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
PubChem CID171263025
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name(1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCc1ccc([C@@H](N)[C@@H](O)Cc2ccccc2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H18N2O3.ClH/c1-11-7-8-13(10-14(11)18(20)21)16(17)15(19)9-12-5-3-2-4-6-12;/h2-8,10,15-16,19H,9,17H2,1H3;1H/t15-,16+;/m0./s1
InChIKeyKKBBFZUDQGAGKV-IDVLALEDSA-N
XLogP2.93
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride
CID 171261156
(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260882
(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171267421
(1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171265053
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171268568
(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262733
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248694
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
CID 171268516
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820355
(1S,2R)-1-amino-1-(4-methylsulfonylphenyl)-3-phenylpropan-2-ol
CID 171266575
3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
CID 171899653

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride (CID 171263025) is (1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride is Cc1ccc([C@@H](N)[C@@H](O)Cc2ccccc2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is KKBBFZUDQGAGKV-IDVLALEDSA-N. The full InChI is InChI=1S/C16H18N2O3.ClH/c1-11-7-8-13(10-14(11)18(20)21)16(17)15(19)9-12-5-3-2-4-6-12;/h2-8,10,15-16,19H,9,17H2,1H3;1H/t15-,16+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride has a molecular weight of 322.79 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171263025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).