(1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol

C17H19N3O3 — CID 102134629

IUPAC(1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol
SMILESCOc1ccc([C@H](O)[C@H](Cc2ccccc2)N=[N+]=[N-])c(OC)c1
InChIInChI=1S/C17H19N3O3/c1-22-13-8-9-14(16(11-13)23-2)17(21)15(19-20-18)10-12-6-4-3-5-7-12/h3-9,11,15,17,21H,10H2,1-2H3/t15-,17-/m0/s1
InChIKeyFABROTMNOUSPKC-RDJZCZTQSA-N
MW313.36 g/mol
LogP3.66
Rot. Bonds7

About (1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol

(1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol (PubChem CID 102134629) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol
PubChem CID102134629
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol
SMILESCOc1ccc([C@H](O)[C@H](Cc2ccccc2)N=[N+]=[N-])c(OC)c1
InChIInChI=1S/C17H19N3O3/c1-22-13-8-9-14(16(11-13)23-2)17(21)15(19-20-18)10-12-6-4-3-5-7-12/h3-9,11,15,17,21H,10H2,1-2H3/t15-,17-/m0/s1
InChIKeyFABROTMNOUSPKC-RDJZCZTQSA-N
XLogP3.66
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol
CID 171879758
1-[(1S)-1-azidoethyl]-2,4-dimethoxybenzene
CID 104853648
3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 171860275
1-(2,4-dimethoxyphenyl)-3-methyl-2-(propylamino)butan-1-ol
CID 82315282
(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171266887
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
1-(2,5-dimethoxyphenyl)butane-1,2-diol
CID 103454612
2-azido-1-(4-methoxyphenyl)propane-1,3-diol
CID 121485278
1-(4-chloro-2-methoxyphenyl)-2-phenylethanol
CID 63017540
1-(2,4-dimethoxyphenyl)-2-ethoxy-3,3-dimethylbutan-1-ol
CID 116713378
1-(2,4-dimethoxyphenyl)-2-(propan-2-ylamino)butan-1-ol
CID 82315275

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol?
The IUPAC name of (1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol (CID 102134629) is (1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol.
What is the SMILES notation for (1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol?
The canonical SMILES for (1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol is COc1ccc([C@H](O)[C@H](Cc2ccccc2)N=[N+]=[N-])c(OC)c1.
What is the InChIKey of (1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol?
The InChIKey is FABROTMNOUSPKC-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-22-13-8-9-14(16(11-13)23-2)17(21)15(19-20-18)10-12-6-4-3-5-7-12/h3-9,11,15,17,21H,10H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of (1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol?
(1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol has a molecular weight of 313.36 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol is sourced from PubChem (CID 102134629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).