5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol

C18H23NO4 — CID 16735257

IUPAC5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESCOc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C18H23NO4/c1-12(7-13-3-5-17(23-2)6-4-13)19-11-18(22)14-8-15(20)10-16(21)9-14/h3-6,8-10,12,18-22H,7,11H2,1-2H3/t12-,18+/m1/s1
InChIKeyWHAUNCTVVNUUIP-XIKOKIGWSA-N
MW317.39 g/mol
LogP2.36
Rot. Bonds7

About 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol

5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol (PubChem CID 16735257) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol
PubChem CID16735257
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESCOc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C18H23NO4/c1-12(7-13-3-5-17(23-2)6-4-13)19-11-18(22)14-8-15(20)10-16(21)9-14/h3-6,8-10,12,18-22H,7,11H2,1-2H3/t12-,18+/m1/s1
InChIKeyWHAUNCTVVNUUIP-XIKOKIGWSA-N
XLogP2.36
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol (CID 16735257) is 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol is COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)cc1.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
The InChIKey is WHAUNCTVVNUUIP-XIKOKIGWSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(7-13-3-5-17(23-2)6-4-13)19-11-18(22)14-8-15(20)10-16(21)9-14/h3-6,8-10,12,18-22H,7,11H2,1-2H3/t12-,18+/m1/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol has a molecular weight of 317.39 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 16735257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).