(3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol

C21H27NO3 — CID 15050161

IUPAC(3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol
SMILESCN(C)C[C@H]1COCC[C@]1(O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H27NO3/c1-22(2)14-19-16-24-12-11-21(19,23)18-9-6-10-20(13-18)25-15-17-7-4-3-5-8-17/h3-10,13,19,23H,11-12,14-16H2,1-2H3/t19-,21-/m0/s1
InChIKeyFVZBLSBNJROGKL-FPOVZHCZSA-N
MW341.45 g/mol
LogP3.05
Rot. Bonds6

About (3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol

(3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol (PubChem CID 15050161) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol
PubChem CID15050161
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol
SMILESCN(C)C[C@H]1COCC[C@]1(O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H27NO3/c1-22(2)14-19-16-24-12-11-21(19,23)18-9-6-10-20(13-18)25-15-17-7-4-3-5-8-17/h3-10,13,19,23H,11-12,14-16H2,1-2H3/t19-,21-/m0/s1
InChIKeyFVZBLSBNJROGKL-FPOVZHCZSA-N
XLogP3.05
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol
CID 15050165
2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol
CID 18935039
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177307664
[(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate
CID 15050160
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
CID 10112718
9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953338
4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 156703355
1-benzyl-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)piperidin-4-ol
CID 141444113
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
(4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 18980455
(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide
CID 155890264

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol?
The IUPAC name of (3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol (CID 15050161) is (3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol.
What is the SMILES notation for (3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol?
The canonical SMILES for (3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol is CN(C)C[C@H]1COCC[C@]1(O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol?
The InChIKey is FVZBLSBNJROGKL-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H27NO3/c1-22(2)14-19-16-24-12-11-21(19,23)18-9-6-10-20(13-18)25-15-17-7-4-3-5-8-17/h3-10,13,19,23H,11-12,14-16H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of (3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol?
(3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol has a molecular weight of 341.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol is sourced from PubChem (CID 15050161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).