(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol

C9H10ClNO3 — CID 93471728

IUPAC(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
SMILESN[C@H](CO)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C9H10ClNO3/c10-6-1-5(7(11)3-12)2-8-9(6)14-4-13-8/h1-2,7,12H,3-4,11H2/t7-/m1/s1
InChIKeyNCLRKBNYRWOCDW-SSDOTTSWSA-N
MW215.64 g/mol
LogP1.06
Rot. Bonds2

About (2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol

(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol (PubChem CID 93471728) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is (2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
PubChem CID93471728
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
SMILESN[C@H](CO)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C9H10ClNO3/c10-6-1-5(7(11)3-12)2-8-9(6)14-4-13-8/h1-2,7,12H,3-4,11H2/t7-/m1/s1
InChIKeyNCLRKBNYRWOCDW-SSDOTTSWSA-N
XLogP1.06
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 43143689
ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 61150233
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol
CID 61050392
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056354
2-amino-2-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 84693061
2-(7-chloro-1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethylamino]ethanol
CID 61050221
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
2-amino-2-(6-methyl-1,3-benzodioxol-4-yl)ethanol
CID 117285168
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
CID 62395424

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol?
The IUPAC name of (2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol (CID 93471728) is (2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol.
What is the SMILES notation for (2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol?
The canonical SMILES for (2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol is N[C@H](CO)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol?
The InChIKey is NCLRKBNYRWOCDW-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H10ClNO3/c10-6-1-5(7(11)3-12)2-8-9(6)14-4-13-8/h1-2,7,12H,3-4,11H2/t7-/m1/s1.
What are the key properties of (2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol?
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol has a molecular weight of 215.64 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol is sourced from PubChem (CID 93471728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).