2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol

C19H25NO3 — CID 129404171

IUPAC2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol
SMILESCN(C)[C@H](c1cccc(OCc2ccccc2)c1)C(CO)CO
InChIInChI=1S/C19H25NO3/c1-20(2)19(17(12-21)13-22)16-9-6-10-18(11-16)23-14-15-7-4-3-5-8-15/h3-11,17,19,21-22H,12-14H2,1-2H3/t19-/m1/s1
InChIKeyNSQSUUMIWRBPCY-LJQANCHMSA-N
MW315.41 g/mol
LogP2.47
Rot. Bonds8

About 2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol

2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol (PubChem CID 129404171) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol
PubChem CID129404171
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol
SMILESCN(C)[C@H](c1cccc(OCc2ccccc2)c1)C(CO)CO
InChIInChI=1S/C19H25NO3/c1-20(2)19(17(12-21)13-22)16-9-6-10-18(11-16)23-14-15-7-4-3-5-8-15/h3-11,17,19,21-22H,12-14H2,1-2H3/t19-/m1/s1
InChIKeyNSQSUUMIWRBPCY-LJQANCHMSA-N
XLogP2.47
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-2-(3-phenylmethoxyphenyl)ethanol
CID 66515455
3-(dimethylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propan-1-ol
CID 83932925
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
(2S)-2-cyclopropyl-2-(3-phenylmethoxyphenyl)ethanol
CID 156844165
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
(3,5-dimethoxyphenyl)-(3-phenylmethoxyphenyl)methanol
CID 69204493
2-[hydroxy-(3-phenylmethoxyphenyl)methyl]butanoic acid
CID 67882455
(1S)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243477
(2R)-3-(3-phenylmethoxyphenoxy)propane-1,2-diol
CID 129362160
1-hexan-3-yl-3-phenylmethoxybenzene
CID 91388461
(1S)-1-(3-phenylmethoxyphenyl)butan-1-amine
CID 139719271

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol?
The IUPAC name of 2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol (CID 129404171) is 2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol?
The canonical SMILES for 2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol is CN(C)[C@H](c1cccc(OCc2ccccc2)c1)C(CO)CO.
What is the InChIKey of 2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol?
The InChIKey is NSQSUUMIWRBPCY-LJQANCHMSA-N. The full InChI is InChI=1S/C19H25NO3/c1-20(2)19(17(12-21)13-22)16-9-6-10-18(11-16)23-14-15-7-4-3-5-8-15/h3-11,17,19,21-22H,12-14H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol?
2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol has a molecular weight of 315.41 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-dimethylamino-(3-phenylmethoxyphenyl)methyl]propane-1,3-diol is sourced from PubChem (CID 129404171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).