2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol

C14H22N2O3 — CID 61425174

IUPAC2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol
SMILESCCCN(CCO)Cc1cc(N)cc2c1OCOC2
InChIInChI=1S/C14H22N2O3/c1-2-3-16(4-5-17)8-11-6-13(15)7-12-9-18-10-19-14(11)12/h6-7,17H,2-5,8-10,15H2,1H3
InChIKeyCZAFVEPXPNIPQO-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.34
Rot. Bonds6

About 2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol

2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol (PubChem CID 61425174) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol.

Molecular Properties

Compound Name2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol
PubChem CID61425174
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol
SMILESCCCN(CCO)Cc1cc(N)cc2c1OCOC2
InChIInChI=1S/C14H22N2O3/c1-2-3-16(4-5-17)8-11-6-13(15)7-12-9-18-10-19-14(11)12/h6-7,17H,2-5,8-10,15H2,1H3
InChIKeyCZAFVEPXPNIPQO-UHFFFAOYSA-N
XLogP1.34
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol
CID 60686621
3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284651
8-[[methyl(pentan-3-yl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 43570602
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
CID 62334002
8-[[methoxy(methyl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 43627572
4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol
CID 107733770
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107485502
8-[[methyl(oxolan-3-yl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 82732530
8-[[methyl-(3-methylcyclohexyl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 61443700
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3-ethylimidazol-2-one
CID 80578970
8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine
CID 64728367
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide
CID 8810048

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol?
The IUPAC name of 2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol (CID 61425174) is 2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol.
What is the SMILES notation for 2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol?
The canonical SMILES for 2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol is CCCN(CCO)Cc1cc(N)cc2c1OCOC2.
What is the InChIKey of 2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol?
The InChIKey is CZAFVEPXPNIPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-2-3-16(4-5-17)8-11-6-13(15)7-12-9-18-10-19-14(11)12/h6-7,17H,2-5,8-10,15H2,1H3.
What are the key properties of 2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol?
2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol has a molecular weight of 266.34 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol is sourced from PubChem (CID 61425174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).