(1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol

C24H26N2O3 — CID 46192000

IUPAC(1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol
SMILESC[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)C[C@H](O)c1ccccc1
InChIInChI=1S/C24H26N2O3/c1-19(16-20-12-14-23(15-13-20)26(28)29)25(17-21-8-4-2-5-9-21)18-24(27)22-10-6-3-7-11-22/h2-15,19,24,27H,16-18H2,1H3/t19-,24-/m0/s1
InChIKeyFEGAORMZSHNOMB-CYFREDJKSA-N
MW390.48 g/mol
LogP4.76
Rot. Bonds9

About (1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol

(1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol (PubChem CID 46192000) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name(1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol
PubChem CID46192000
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol
SMILESC[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)C[C@H](O)c1ccccc1
InChIInChI=1S/C24H26N2O3/c1-19(16-20-12-14-23(15-13-20)26(28)29)25(17-21-8-4-2-5-9-21)18-24(27)22-10-6-3-7-11-22/h2-15,19,24,27H,16-18H2,1H3/t19-,24-/m0/s1
InChIKeyFEGAORMZSHNOMB-CYFREDJKSA-N
XLogP4.76
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol?
The IUPAC name of (1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol (CID 46192000) is (1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol.
What is the SMILES notation for (1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol?
The canonical SMILES for (1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol is C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)C[C@H](O)c1ccccc1.
What is the InChIKey of (1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol?
The InChIKey is FEGAORMZSHNOMB-CYFREDJKSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-19(16-20-12-14-23(15-13-20)26(28)29)25(17-21-8-4-2-5-9-21)18-24(27)22-10-6-3-7-11-22/h2-15,19,24,27H,16-18H2,1H3/t19-,24-/m0/s1.
What are the key properties of (1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol?
(1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol has a molecular weight of 390.48 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[benzyl-[(2S)-1-(4-nitrophenyl)propan-2-yl]amino]-1-phenylethanol is sourced from PubChem (CID 46192000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).