(2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol

C17H20N2O4 — CID 11392919

IUPAC(2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol
SMILESCOc1ccc(N[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C)CO)cc1
InChIInChI=1S/C17H20N2O4/c1-12(11-20)17(13-3-7-15(8-4-13)19(21)22)18-14-5-9-16(23-2)10-6-14/h3-10,12,17-18,20H,11H2,1-2H3/t12-,17+/m1/s1
InChIKeyRJFGMMVZLNCYOC-PXAZEXFGSA-N
MW316.36 g/mol
LogP3.38
Rot. Bonds7

About (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol

(2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol (PubChem CID 11392919) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name(2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol
PubChem CID11392919
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol
SMILESCOc1ccc(N[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C)CO)cc1
InChIInChI=1S/C17H20N2O4/c1-12(11-20)17(13-3-7-15(8-4-13)19(21)22)18-14-5-9-16(23-2)10-6-14/h3-10,12,17-18,20H,11H2,1-2H3/t12-,17+/m1/s1
InChIKeyRJFGMMVZLNCYOC-PXAZEXFGSA-N
XLogP3.38
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol?
The IUPAC name of (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol (CID 11392919) is (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol.
What is the SMILES notation for (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol?
The canonical SMILES for (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol is COc1ccc(N[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C)CO)cc1.
What is the InChIKey of (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol?
The InChIKey is RJFGMMVZLNCYOC-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-12(11-20)17(13-3-7-15(8-4-13)19(21)22)18-14-5-9-16(23-2)10-6-14/h3-10,12,17-18,20H,11H2,1-2H3/t12-,17+/m1/s1.
What are the key properties of (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol?
(2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol has a molecular weight of 316.36 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol is sourced from PubChem (CID 11392919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).