2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol

C18H21NO2 — CID 101112031

IUPAC2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol
SMILESC=C(CO)[C@@H](C)[C@H](Nc1ccccc1O)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-13(12-20)14(2)18(15-8-4-3-5-9-15)19-16-10-6-7-11-17(16)21/h3-11,14,18-21H,1,12H2,2H3/t14-,18+/m1/s1
InChIKeyYXUWJYYNVBHXKO-KDOFPFPSSA-N
MW283.37 g/mol
LogP3.73
Rot. Bonds6

About 2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol

2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol (PubChem CID 101112031) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol.

Molecular Properties

Compound Name2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol
PubChem CID101112031
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol
SMILESC=C(CO)[C@@H](C)[C@H](Nc1ccccc1O)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-13(12-20)14(2)18(15-8-4-3-5-9-15)19-16-10-6-7-11-17(16)21/h3-11,14,18-21H,1,12H2,2H3/t14-,18+/m1/s1
InChIKeyYXUWJYYNVBHXKO-KDOFPFPSSA-N
XLogP3.73
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol?
The IUPAC name of 2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol (CID 101112031) is 2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol.
What is the SMILES notation for 2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol?
The canonical SMILES for 2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol is C=C(CO)[C@@H](C)[C@H](Nc1ccccc1O)c1ccccc1.
What is the InChIKey of 2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol?
The InChIKey is YXUWJYYNVBHXKO-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13(12-20)14(2)18(15-8-4-3-5-9-15)19-16-10-6-7-11-17(16)21/h3-11,14,18-21H,1,12H2,2H3/t14-,18+/m1/s1.
What are the key properties of 2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol?
2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol has a molecular weight of 283.37 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-3-(hydroxymethyl)-2-methyl-1-phenylbut-3-enyl]amino]phenol is sourced from PubChem (CID 101112031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).