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

C14H21NO3 — CID 15050165

IUPAC(3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol
SMILESCN(C)C[C@@H]1COCC[C@@]1(O)c1cccc(O)c1
InChIInChI=1S/C14H21NO3/c1-15(2)9-12-10-18-7-6-14(12,17)11-4-3-5-13(16)8-11/h3-5,8,12,16-17H,6-7,9-10H2,1-2H3/t12-,14-/m1/s1
InChIKeyANQLYNHHEHTLNJ-TZMCWYRMSA-N
MW251.33 g/mol
LogP1.18
Rot. Bonds3

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

(3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol (PubChem CID 15050165) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol
PubChem CID15050165
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol
SMILESCN(C)C[C@@H]1COCC[C@@]1(O)c1cccc(O)c1
InChIInChI=1S/C14H21NO3/c1-15(2)9-12-10-18-7-6-14(12,17)11-4-3-5-13(16)8-11/h3-5,8,12,16-17H,6-7,9-10H2,1-2H3/t12-,14-/m1/s1
InChIKeyANQLYNHHEHTLNJ-TZMCWYRMSA-N
XLogP1.18
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol
CID 15050161
3-[(1R,2R,5R)-2-[(dimethylamino)methyl]-1-hydroxy-5-methylcyclohexyl]phenol
CID 150361080
3-[4-[(dimethylamino)methyl]oxan-4-yl]phenol
CID 68576324
1-benzyl-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)piperidin-4-ol
CID 141444113
3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol
CID 124603005
3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)-1-(1-phenylbutyl)piperidin-4-ol
CID 141444117
3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol
CID 66606904
cis-(1S,2S)-1-(3-deuteriooxyphenyl)-2-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol
CID 25182362
3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol
CID 40616047
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone
CID 171344405
[(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate
CID 15050160
3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol
CID 115042718

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol?
The IUPAC name of (3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol (CID 15050165) is (3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol.
What is the SMILES notation for (3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol?
The canonical SMILES for (3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol is CN(C)C[C@@H]1COCC[C@@]1(O)c1cccc(O)c1.
What is the InChIKey of (3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol?
The InChIKey is ANQLYNHHEHTLNJ-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H21NO3/c1-15(2)9-12-10-18-7-6-14(12,17)11-4-3-5-13(16)8-11/h3-5,8,12,16-17H,6-7,9-10H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol?
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol has a molecular weight of 251.33 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol is sourced from PubChem (CID 15050165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).