(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol

C23H25NO2 — CID 101373003

IUPAC(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol
SMILESCOc1ccc(N[C@H](c2ccccc2)[C@H](C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C23H25NO2/c1-17(23(25)19-11-7-4-8-12-19)22(18-9-5-3-6-10-18)24-20-13-15-21(26-2)16-14-20/h3-17,22-25H,1-2H3/t17-,22-,23+/m0/s1
InChIKeyWELYWCDVKBLDTC-PDIWNELESA-N
MW347.46 g/mol
LogP5.22
Rot. Bonds7

About (1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol

(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol (PubChem CID 101373003) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol
PubChem CID101373003
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol
SMILESCOc1ccc(N[C@H](c2ccccc2)[C@H](C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C23H25NO2/c1-17(23(25)19-11-7-4-8-12-19)22(18-9-5-3-6-10-18)24-20-13-15-21(26-2)16-14-20/h3-17,22-25H,1-2H3/t17-,22-,23+/m0/s1
InChIKeyWELYWCDVKBLDTC-PDIWNELESA-N
XLogP5.22
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.22
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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Related Compounds

(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
(1R)-2-(4-methoxyanilino)-1-phenylpropan-1-ol
CID 102174473
2-(4-methoxyanilino)-1-(4-methylphenyl)-2-phenylethanol
CID 101146915
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine
CID 101421459
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
(1S,2S)-2-anilino-1,2-diphenylethanol
CID 1236280
(1S,2S)-2-[(4-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 10912623
(2R,3S)-2,3-dihydroxy-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 11087415
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
(1S,2S)-1-anilino-1-phenylpropan-2-ol
CID 166445226
(1S,2R)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-phenylpropan-1-ol
CID 118706367

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol?
The IUPAC name of (1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol (CID 101373003) is (1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol.
What is the SMILES notation for (1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol?
The canonical SMILES for (1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol is COc1ccc(N[C@H](c2ccccc2)[C@H](C)[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of (1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol?
The InChIKey is WELYWCDVKBLDTC-PDIWNELESA-N. The full InChI is InChI=1S/C23H25NO2/c1-17(23(25)19-11-7-4-8-12-19)22(18-9-5-3-6-10-18)24-20-13-15-21(26-2)16-14-20/h3-17,22-25H,1-2H3/t17-,22-,23+/m0/s1.
What are the key properties of (1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol?
(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol has a molecular weight of 347.46 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol is sourced from PubChem (CID 101373003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).