2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol

C10H12ClNO3 — CID 131351020

IUPAC2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
SMILESNC(CO)Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H12ClNO3/c11-8-3-10-9(14-5-15-10)2-6(8)1-7(12)4-13/h2-3,7,13H,1,4-5,12H2
InChIKeyDWVQNTIPJYHOGR-UHFFFAOYSA-N
MW229.66 g/mol
LogP0.93
Rot. Bonds3

About 2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol

2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol (PubChem CID 131351020) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol.

Molecular Properties

Compound Name2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
PubChem CID131351020
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
SMILESNC(CO)Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H12ClNO3/c11-8-3-10-9(14-5-15-10)2-6(8)1-7(12)4-13/h2-3,7,13H,1,4-5,12H2
InChIKeyDWVQNTIPJYHOGR-UHFFFAOYSA-N
XLogP0.93
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol
CID 28804627
2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 170893090
2-amino-3-(2,4-dichlorophenyl)propan-1-ol
CID 22285002
(2R)-1-(6-chloro-1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 124636589
5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299
ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate
CID 70461188
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium
CID 23285599
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
2-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-yl]propane-1,3-diamine
CID 83922223
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
CID 171215133

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol?
The IUPAC name of 2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol (CID 131351020) is 2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol.
What is the SMILES notation for 2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol?
The canonical SMILES for 2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol is NC(CO)Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol?
The InChIKey is DWVQNTIPJYHOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c11-8-3-10-9(14-5-15-10)2-6(8)1-7(12)4-13/h2-3,7,13H,1,4-5,12H2.
What are the key properties of 2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol?
2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol has a molecular weight of 229.66 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol is sourced from PubChem (CID 131351020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).