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

C14H17N3O2 — CID 114702866

IUPAC1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine
SMILESCC(N)c1cncn1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17N3O2/c1-10(15)12-8-16-9-17(12)11-3-4-13-14(7-11)19-6-2-5-18-13/h3-4,7-10H,2,5-6,15H2,1H3
InChIKeyNLJMSUXYIIXIHV-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.05
Rot. Bonds2

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

1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine (PubChem CID 114702866) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine
PubChem CID114702866
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine
SMILESCC(N)c1cncn1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17N3O2/c1-10(15)12-8-16-9-17(12)11-3-4-13-14(7-11)19-6-2-5-18-13/h3-4,7-10H,2,5-6,15H2,1H3
InChIKeyNLJMSUXYIIXIHV-UHFFFAOYSA-N
XLogP2.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol
CID 114702863
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine
CID 114702865
1-[3-(4-morpholin-4-ylphenyl)imidazol-4-yl]ethanamine
CID 114705855
1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine
CID 114702940
(1R)-1-[3-(6-bromonaphthalen-2-yl)imidazol-4-yl]ethanamine
CID 104943457
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]ethanamine
CID 114419292
(1R)-1-[3-(3-chlorophenyl)imidazol-4-yl]ethanamine
CID 104941553
1-[3-(4-methoxyphenyl)imidazol-4-yl]ethanamine
CID 114702632
(1S)-1-[3-(4-methylsulfanylphenyl)imidazol-4-yl]ethanamine
CID 104941738
(1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine
CID 104942096
1-[3-(3,5-dichloro-4-fluorophenyl)imidazol-4-yl]ethanamine
CID 107581302
(1R)-1-[3-(3,4-dihydro-2H-chromen-4-yl)imidazol-4-yl]ethanamine
CID 104942975

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine?
The IUPAC name of 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine (CID 114702866) is 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine.
What is the SMILES notation for 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine?
The canonical SMILES for 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine is CC(N)c1cncn1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine?
The InChIKey is NLJMSUXYIIXIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10(15)12-8-16-9-17(12)11-3-4-13-14(7-11)19-6-2-5-18-13/h3-4,7-10H,2,5-6,15H2,1H3.
What are the key properties of 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine?
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine has a molecular weight of 259.31 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine is sourced from PubChem (CID 114702866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).