2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol

C12H16ClNO3 — CID 61050392

IUPAC2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol
SMILESCC(C)NC(CO)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H16ClNO3/c1-7(2)14-10(5-15)8-3-9(13)12-11(4-8)16-6-17-12/h3-4,7,10,14-15H,5-6H2,1-2H3
InChIKeyYSMIBBSRETYXDK-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.10
Rot. Bonds4

About 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol

2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol (PubChem CID 61050392) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol
PubChem CID61050392
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol
SMILESCC(C)NC(CO)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H16ClNO3/c1-7(2)14-10(5-15)8-3-9(13)12-11(4-8)16-6-17-12/h3-4,7,10,14-15H,5-6H2,1-2H3
InChIKeyYSMIBBSRETYXDK-UHFFFAOYSA-N
XLogP2.10
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)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

2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056354
2-(7-chloro-1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethylamino]ethanol
CID 61050221
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61335976
1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine
CID 65381952
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
CID 61048603
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056570
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol?
The IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol (CID 61050392) is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol.
What is the SMILES notation for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol?
The canonical SMILES for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol is CC(C)NC(CO)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol?
The InChIKey is YSMIBBSRETYXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-7(2)14-10(5-15)8-3-9(13)12-11(4-8)16-6-17-12/h3-4,7,10,14-15H,5-6H2,1-2H3.
What are the key properties of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol?
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol has a molecular weight of 257.72 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol is sourced from PubChem (CID 61050392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).