2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol

C13H18ClNO4 — CID 106309295

IUPAC2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol
SMILESOCCOCCCNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H18ClNO4/c14-11-6-10(7-12-13(11)19-9-18-12)8-15-2-1-4-17-5-3-16/h6-7,15-16H,1-5,8-9H2
InChIKeySKERICLVHXVGJH-UHFFFAOYSA-N
MW287.74 g/mol
LogP1.56
Rot. Bonds8

About 2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol

2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol (PubChem CID 106309295) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol
PubChem CID106309295
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol
SMILESOCCOCCCNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H18ClNO4/c14-11-6-10(7-12-13(11)19-9-18-12)8-15-2-1-4-17-5-3-16/h6-7,15-16H,1-5,8-9H2
InChIKeySKERICLVHXVGJH-UHFFFAOYSA-N
XLogP1.56
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol
CID 103992734
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217196
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-cyclopentyloxyethanamine
CID 63825313
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126426
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methoxypropan-1-amine
CID 43217148
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217195
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide
CID 106275702
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
CID 107302875

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol?
The IUPAC name of 2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol (CID 106309295) is 2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol is OCCOCCCNCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol?
The InChIKey is SKERICLVHXVGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c14-11-6-10(7-12-13(11)19-9-18-12)8-15-2-1-4-17-5-3-16/h6-7,15-16H,1-5,8-9H2.
What are the key properties of 2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol?
2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol has a molecular weight of 287.74 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol is sourced from PubChem (CID 106309295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).