1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol

C19H25NO4 — CID 171859110

IUPAC1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol
SMILESCCOc1cc(C(O)C(O)CNC)ccc1OCc1ccccc1
InChIInChI=1S/C19H25NO4/c1-3-23-18-11-15(19(22)16(21)12-20-2)9-10-17(18)24-13-14-7-5-4-6-8-14/h4-11,16,19-22H,3,12-13H2,1-2H3
InChIKeyWCROZFGAHZHBTM-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.28
Rot. Bonds9

About 1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol

1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol (PubChem CID 171859110) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol
PubChem CID171859110
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol
SMILESCCOc1cc(C(O)C(O)CNC)ccc1OCc1ccccc1
InChIInChI=1S/C19H25NO4/c1-3-23-18-11-15(19(22)16(21)12-20-2)9-10-17(18)24-13-14-7-5-4-6-8-14/h4-11,16,19-22H,3,12-13H2,1-2H3
InChIKeyWCROZFGAHZHBTM-UHFFFAOYSA-N
XLogP2.28
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-ethoxy-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859184
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate
CID 171867271
benzyl N-[3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857173
(1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride
CID 171269893
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054
ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid
CID 70351528
(S)-cyclopropyl-(3-ethoxy-4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171230032
3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol
CID 171863308

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol (CID 171859110) is 1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol is CCOc1cc(C(O)C(O)CNC)ccc1OCc1ccccc1.
What is the InChIKey of 1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol?
The InChIKey is WCROZFGAHZHBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-23-18-11-15(19(22)16(21)12-20-2)9-10-17(18)24-13-14-7-5-4-6-8-14/h4-11,16,19-22H,3,12-13H2,1-2H3.
What are the key properties of 1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol?
1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol has a molecular weight of 331.41 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171859110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).