(2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol

C18H20N2O3 — CID 129018172

IUPAC(2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol
SMILESCC[C@H](O)COc1ccc2oc(-c3ccc(NC)cc3)nc2c1
InChIInChI=1S/C18H20N2O3/c1-3-14(21)11-22-15-8-9-17-16(10-15)20-18(23-17)12-4-6-13(19-2)7-5-12/h4-10,14,19,21H,3,11H2,1-2H3/t14-/m0/s1
InChIKeyCRWBVIQIHRYOPD-AWEZNQCLSA-N
MW312.37 g/mol
LogP3.69
Rot. Bonds6

About (2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol

(2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol (PubChem CID 129018172) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol
PubChem CID129018172
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol
SMILESCC[C@H](O)COc1ccc2oc(-c3ccc(NC)cc3)nc2c1
InChIInChI=1S/C18H20N2O3/c1-3-14(21)11-22-15-8-9-17-16(10-15)20-18(23-17)12-4-6-13(19-2)7-5-12/h4-10,14,19,21H,3,11H2,1-2H3/t14-/m0/s1
InChIKeyCRWBVIQIHRYOPD-AWEZNQCLSA-N
XLogP3.69
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
CID 122413458
(2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
CID 122413452
(2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
CID 122413455
4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline
CID 144970941
[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 122417198
3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropane-1,2-diol
CID 118642420
N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-4-(2-methylpropoxy)benzamide
CID 3969096
2-(4-iodophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91682504
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-(2-methylpropoxy)benzamide
CID 1015710
4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
CID 144970947
2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 90856752
1-(18F)fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 52933240

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol?
The IUPAC name of (2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol (CID 129018172) is (2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol.
What is the SMILES notation for (2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol?
The canonical SMILES for (2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol is CC[C@H](O)COc1ccc2oc(-c3ccc(NC)cc3)nc2c1.
What is the InChIKey of (2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol?
The InChIKey is CRWBVIQIHRYOPD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-14(21)11-22-15-8-9-17-16(10-15)20-18(23-17)12-4-6-13(19-2)7-5-12/h4-10,14,19,21H,3,11H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol?
(2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol has a molecular weight of 312.37 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol is sourced from PubChem (CID 129018172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).