4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol

C18H23NO4 — CID 5311064

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IUPAC4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol
SMILESCOc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m0/s1
InChIKeyVHSBBVZJABQOSG-INIZCTEOSA-N
MW317.39 g/mol
LogP2.28
Rot. Bonds8

About 4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol

4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol (PubChem CID 5311064) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol.

Molecular Properties

Compound Name4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol
PubChem CID5311064
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol
SMILESCOc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m0/s1
InChIKeyVHSBBVZJABQOSG-INIZCTEOSA-N
XLogP2.28
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol?
The IUPAC name of 4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol (CID 5311064) is 4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol.
What is the SMILES notation for 4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol?
The canonical SMILES for 4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol is COc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC.
What is the InChIKey of 4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol?
The InChIKey is VHSBBVZJABQOSG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol?
4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol has a molecular weight of 317.39 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol is sourced from PubChem (CID 5311064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).