2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol

C14H17N3O3 — CID 114702863

IUPAC2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol
SMILESNC(CO)c1cncn1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17N3O3/c15-11(8-18)12-7-16-9-17(12)10-2-3-13-14(6-10)20-5-1-4-19-13/h2-3,6-7,9,11,18H,1,4-5,8,15H2
InChIKeyCFOKIAARBGWIBC-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.03
Rot. Bonds3

About 2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol

2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol (PubChem CID 114702863) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol.

Molecular Properties

Compound Name2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol
PubChem CID114702863
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol
SMILESNC(CO)c1cncn1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17N3O3/c15-11(8-18)12-7-16-9-17(12)10-2-3-13-14(6-10)20-5-1-4-19-13/h2-3,6-7,9,11,18H,1,4-5,8,15H2
InChIKeyCFOKIAARBGWIBC-UHFFFAOYSA-N
XLogP1.03
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol with MolForge

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Related Compounds

1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine
CID 114702866
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine
CID 114702865
2-amino-2-[3-(4-bromo-3-methylphenyl)imidazol-4-yl]ethanol
CID 114703009
2-amino-2-(3-pyridin-3-ylimidazol-4-yl)ethanol
CID 114703705
2-amino-2-[3-(2,3-difluorophenyl)imidazol-4-yl]ethanol
CID 114704452
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]ethanamine
CID 114419292
2-amino-2-[3-(4-chloro-2-methylphenyl)imidazol-4-yl]ethanol
CID 114703854
2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol
CID 115480496
1-(1,3-benzodioxol-5-yl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104941461
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
(1R)-1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]propan-1-amine
CID 104941641
4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid
CID 114603577

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol?
The IUPAC name of 2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol (CID 114702863) is 2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol.
What is the SMILES notation for 2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol?
The canonical SMILES for 2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol is NC(CO)c1cncn1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol?
The InChIKey is CFOKIAARBGWIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-11(8-18)12-7-16-9-17(12)10-2-3-13-14(6-10)20-5-1-4-19-13/h2-3,6-7,9,11,18H,1,4-5,8,15H2.
What are the key properties of 2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol?
2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol has a molecular weight of 275.31 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol is sourced from PubChem (CID 114702863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).