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

C9H11NO3 — CID 6992913

IUPAC(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
SMILESNC[C@@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H11NO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7,11H,4-5,10H2/t7-/m1/s1
InChIKeyNFDJYUZZSPJWLV-SSDOTTSWSA-N
MW181.19 g/mol
LogP0.41
Rot. Bonds2

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

(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol (PubChem CID 6992913) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
PubChem CID6992913
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
SMILESNC[C@@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H11NO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7,11H,4-5,10H2/t7-/m1/s1
InChIKeyNFDJYUZZSPJWLV-SSDOTTSWSA-N
XLogP0.41
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol
CID 82112199
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
CID 54948756
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
(2R)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanamine
CID 93341356
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190

Frequently Asked Questions

What is the IUPAC name of (1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol?
The IUPAC name of (1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol (CID 6992913) is (1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol.
What is the SMILES notation for (1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol?
The canonical SMILES for (1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol is NC[C@@H](O)c1ccc2c(c1)OCO2.
What is the InChIKey of (1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol?
The InChIKey is NFDJYUZZSPJWLV-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11NO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7,11H,4-5,10H2/t7-/m1/s1.
What are the key properties of (1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol?
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol has a molecular weight of 181.19 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol is sourced from PubChem (CID 6992913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).