(1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol

C17H21FN2O — CID 44574739

IUPAC(1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol
SMILESCNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O/c1-19-12-16(21)17(13-6-4-3-5-7-13)20(2)15-10-8-14(18)9-11-15/h3-11,16-17,19,21H,12H2,1-2H3/t16-,17+/m1/s1
InChIKeyZDXWQKDOOAYJBD-SJORKVTESA-N
MW288.37 g/mol
LogP2.58
Rot. Bonds6

About (1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol

(1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol (PubChem CID 44574739) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is (1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol
PubChem CID44574739
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name(1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol
SMILESCNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O/c1-19-12-16(21)17(13-6-4-3-5-7-13)20(2)15-10-8-14(18)9-11-15/h3-11,16-17,19,21H,12H2,1-2H3/t16-,17+/m1/s1
InChIKeyZDXWQKDOOAYJBD-SJORKVTESA-N
XLogP2.58
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol?
The IUPAC name of (1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol (CID 44574739) is (1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol.
What is the SMILES notation for (1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol?
The canonical SMILES for (1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol is CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccc(F)cc1.
What is the InChIKey of (1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol?
The InChIKey is ZDXWQKDOOAYJBD-SJORKVTESA-N. The full InChI is InChI=1S/C17H21FN2O/c1-19-12-16(21)17(13-6-4-3-5-7-13)20(2)15-10-8-14(18)9-11-15/h3-11,16-17,19,21H,12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol?
(1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol has a molecular weight of 288.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(4-fluoro-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol is sourced from PubChem (CID 44574739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).