(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol

C16H16Cl2N2O4 — CID 31085704

IUPAC(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H16Cl2N2O4/c17-13-6-1-10(7-14(13)18)8-19-15(9-21)16(22)11-2-4-12(5-3-11)20(23)24/h1-7,15-16,19,21-22H,8-9H2/t15-,16+/m1/s1
InChIKeyRXHJXHYWDLEDAX-CVEARBPZSA-N
MW371.22 g/mol
LogP3.09
Rot. Bonds7

About (1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol

(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 31085704) has the molecular formula C16H16Cl2N2O4 and a molecular weight of 371.22 g/mol. Its IUPAC name is (1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID31085704
Molecular FormulaC16H16Cl2N2O4
Molecular Weight371.22 g/mol
Exact Mass370.05
IUPAC Name(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H16Cl2N2O4/c17-13-6-1-10(7-14(13)18)8-19-15(9-21)16(22)11-2-4-12(5-3-11)20(23)24/h1-7,15-16,19,21-22H,8-9H2/t15-,16+/m1/s1
InChIKeyRXHJXHYWDLEDAX-CVEARBPZSA-N
XLogP3.09
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[(4-fluoro-3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 111629856
2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 110880905
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile
CID 133331575
2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 110880895
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
(1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 66658329
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 111629857
2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol
CID 133434233
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of (1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol (CID 31085704) is (1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for (1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for (1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol is O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)NCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is RXHJXHYWDLEDAX-CVEARBPZSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4/c17-13-6-1-10(7-14(13)18)8-19-15(9-21)16(22)11-2-4-12(5-3-11)20(23)24/h1-7,15-16,19,21-22H,8-9H2/t15-,16+/m1/s1.
What are the key properties of (1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol?
(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 371.22 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 31085704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).