(2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol

C21H23NO2 — CID 11381654

IUPAC(2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol
SMILESCOc1ccc(N[C@H](c2ccc3ccccc3c2)[C@H](C)CO)cc1
InChIInChI=1S/C21H23NO2/c1-15(14-23)21(22-19-9-11-20(24-2)12-10-19)18-8-7-16-5-3-4-6-17(16)13-18/h3-13,15,21-23H,14H2,1-2H3/t15-,21+/m1/s1
InChIKeyBOWVBBJVUZLJMY-VFNWGFHPSA-N
MW321.42 g/mol
LogP4.63
Rot. Bonds6

About (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol

(2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol (PubChem CID 11381654) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol.

Molecular Properties

Compound Name(2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol
PubChem CID11381654
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol
SMILESCOc1ccc(N[C@H](c2ccc3ccccc3c2)[C@H](C)CO)cc1
InChIInChI=1S/C21H23NO2/c1-15(14-23)21(22-19-9-11-20(24-2)12-10-19)18-8-7-16-5-3-4-6-17(16)13-18/h3-13,15,21-23H,14H2,1-2H3/t15-,21+/m1/s1
InChIKeyBOWVBBJVUZLJMY-VFNWGFHPSA-N
XLogP4.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol?
The IUPAC name of (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol (CID 11381654) is (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol.
What is the SMILES notation for (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol?
The canonical SMILES for (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol is COc1ccc(N[C@H](c2ccc3ccccc3c2)[C@H](C)CO)cc1.
What is the InChIKey of (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol?
The InChIKey is BOWVBBJVUZLJMY-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H23NO2/c1-15(14-23)21(22-19-9-11-20(24-2)12-10-19)18-8-7-16-5-3-4-6-17(16)13-18/h3-13,15,21-23H,14H2,1-2H3/t15-,21+/m1/s1.
What are the key properties of (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol?
(2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol has a molecular weight of 321.42 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-methoxyanilino)-2-methyl-3-naphthalen-2-ylpropan-1-ol is sourced from PubChem (CID 11381654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).