(2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol

C16H17NO4 — CID 66515700

IUPAC(2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol
SMILESN[C@H](CO)c1ccccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO4/c17-13(8-18)12-3-1-2-4-14(12)19-9-11-5-6-15-16(7-11)21-10-20-15/h1-7,13,18H,8-10,17H2/t13-/m1/s1
InChIKeyFWYANHKDCVHFJJ-CYBMUJFWSA-N
MW287.32 g/mol
LogP1.99
Rot. Bonds5

About (2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol

(2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol (PubChem CID 66515700) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol
PubChem CID66515700
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol
SMILESN[C@H](CO)c1ccccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO4/c17-13(8-18)12-3-1-2-4-14(12)19-9-11-5-6-15-16(7-11)21-10-20-15/h1-7,13,18H,8-10,17H2/t13-/m1/s1
InChIKeyFWYANHKDCVHFJJ-CYBMUJFWSA-N
XLogP1.99
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine
CID 43189048
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
2-amino-2-(2-phenylmethoxyphenyl)ethanol
CID 77130440
2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
CID 28602236
(2R)-2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol
CID 28804627
14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
CID 11491620
7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid
CID 139921861
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 170893090
2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline
CID 115507284
4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dihydroinden-1-one
CID 24582197
2-amino-2-(2-methoxyphenyl)ethanol
CID 10352062

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol?
The IUPAC name of (2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol (CID 66515700) is (2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol is N[C@H](CO)c1ccccc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol?
The InChIKey is FWYANHKDCVHFJJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17NO4/c17-13(8-18)12-3-1-2-4-14(12)19-9-11-5-6-15-16(7-11)21-10-20-15/h1-7,13,18H,8-10,17H2/t13-/m1/s1.
What are the key properties of (2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol?
(2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol has a molecular weight of 287.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol is sourced from PubChem (CID 66515700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).