(1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol

C38H42N2O6 — CID 158431070

IUPAC(1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
SMILESNC[C@H](O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.NC[C@H](O)c1ccc(OCc2ccccc2)c(CO)c1
InChIInChI=1S/C22H23NO3.C16H19NO3/c23-14-22(24)19-11-20(25-15-17-7-3-1-4-8-17)13-21(12-19)26-16-18-9-5-2-6-10-18;17-9-15(19)13-6-7-16(14(8-13)10-18)20-11-12-4-2-1-3-5-12/h1-13,22,24H,14-16,23H2;1-8,15,18-19H,9-11,17H2/t22-;15-/m00/s1
InChIKeyHBQWUPIGMAKXMA-ABBMBFKASA-N
MW622.76 g/mol
LogP5.59
Rot. Bonds14

About (1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol

(1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol (PubChem CID 158431070) has the molecular formula C38H42N2O6 and a molecular weight of 622.76 g/mol. Its IUPAC name is (1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol.

Molecular Properties

Compound Name(1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
PubChem CID158431070
Molecular FormulaC38H42N2O6
Molecular Weight622.76 g/mol
Exact Mass622.30
IUPAC Name(1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
SMILESNC[C@H](O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.NC[C@H](O)c1ccc(OCc2ccccc2)c(CO)c1
InChIInChI=1S/C22H23NO3.C16H19NO3/c23-14-22(24)19-11-20(25-15-17-7-3-1-4-8-17)13-21(12-19)26-16-18-9-5-2-6-10-18;17-9-15(19)13-6-7-16(14(8-13)10-18)20-11-12-4-2-1-3-5-12/h1-13,22,24H,14-16,23H2;1-8,15,18-19H,9-11,17H2/t22-;15-/m00/s1
InChIKeyHBQWUPIGMAKXMA-ABBMBFKASA-N
XLogP5.59
TPSA140.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 72834291
(1R)-2-amino-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 68939021
1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol
CID 11640220
N-[5-(2-amino-1-hydroxyethyl)-2-phenylmethoxyphenyl]formamide
CID 126500170
3-hydroxy-3-(3-phenylmethoxyphenyl)propanamide
CID 68644594
3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 15385707
3-hydroxy-3-(4-phenylmethoxyphenyl)propanamide
CID 110024303
3-[2,5-bis(phenylmethoxy)phenyl]propan-1-ol
CID 86006432
2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol
CID 76807098
[5-(oxiran-2-yl)-2-phenylmethoxyphenyl]methanol
CID 18628101

Frequently Asked Questions

What is the IUPAC name of (1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol?
The IUPAC name of (1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol (CID 158431070) is (1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol.
What is the SMILES notation for (1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol?
The canonical SMILES for (1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol is NC[C@H](O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.NC[C@H](O)c1ccc(OCc2ccccc2)c(CO)c1.
What is the InChIKey of (1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol?
The InChIKey is HBQWUPIGMAKXMA-ABBMBFKASA-N. The full InChI is InChI=1S/C22H23NO3.C16H19NO3/c23-14-22(24)19-11-20(25-15-17-7-3-1-4-8-17)13-21(12-19)26-16-18-9-5-2-6-10-18;17-9-15(19)13-6-7-16(14(8-13)10-18)20-11-12-4-2-1-3-5-12/h1-13,22,24H,14-16,23H2;1-8,15,18-19H,9-11,17H2/t22-;15-/m00/s1.
What are the key properties of (1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol?
(1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol has a molecular weight of 622.76 g/mol, XLogP of 5.59, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol is sourced from PubChem (CID 158431070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).