2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol

C13H18ClNO3 — CID 82215210

IUPAC2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol
SMILESCCN(CCO)CC(Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H18ClNO3/c1-2-15(5-6-16)8-11(14)10-3-4-12-13(7-10)18-9-17-12/h3-4,7,11,16H,2,5-6,8-9H2,1H3
InChIKeyBQQCSNFBCVLDQM-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.01
Rot. Bonds6

About 2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol

2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol (PubChem CID 82215210) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol
PubChem CID82215210
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol
SMILESCCN(CCO)CC(Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H18ClNO3/c1-2-15(5-6-16)8-11(14)10-3-4-12-13(7-10)18-9-17-12/h3-4,7,11,16H,2,5-6,8-9H2,1H3
InChIKeyBQQCSNFBCVLDQM-UHFFFAOYSA-N
XLogP2.01
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol
CID 94954558
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
CID 13284319
2-[[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]-ethylamino]ethanol
CID 82215609
2-[[2-chloro-2-(4-ethoxyphenyl)ethyl]-ethylamino]ethanol
CID 82214844
6-(1-chloropropyl)-2,3-dihydro-1,4-benzodioxine
CID 61083741
2-[3-(1,3-benzodioxol-5-yloxy)propyl-ethylamino]ethanol
CID 60593016
1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol
CID 60898747
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole
CID 63017209
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole
CID 55222555
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol (CID 82215210) is 2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol is CCN(CCO)CC(Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol?
The InChIKey is BQQCSNFBCVLDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-2-15(5-6-16)8-11(14)10-3-4-12-13(7-10)18-9-17-12/h3-4,7,11,16H,2,5-6,8-9H2,1H3.
What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol?
2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol has a molecular weight of 271.74 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol is sourced from PubChem (CID 82215210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).