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

C13H15N3O2 — CID 114702865

IUPAC[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine
SMILESNCc1cncn1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15N3O2/c14-7-11-8-15-9-16(11)10-2-3-12-13(6-10)18-5-1-4-17-12/h2-3,6,8-9H,1,4-5,7,14H2
InChIKeyQSMPBUDPTOZWPQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.49
Rot. Bonds2

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

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine (PubChem CID 114702865) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine
PubChem CID114702865
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine
SMILESNCc1cncn1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15N3O2/c14-7-11-8-15-9-16(11)10-2-3-12-13(6-10)18-5-1-4-17-12/h2-3,6,8-9H,1,4-5,7,14H2
InChIKeyQSMPBUDPTOZWPQ-UHFFFAOYSA-N
XLogP1.49
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanamine
CID 114702866
2-amino-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]ethanol
CID 114702863
[3-(4-fluorophenyl)imidazol-4-yl]methanamine
CID 82504796
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimidazol-4-yl]methanamine
CID 82294718
N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66116369
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine
CID 106220486
[3-(3-methoxyphenyl)imidazol-4-yl]methanamine
CID 114703764
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine
CID 98021183
1-(1,3-benzodioxol-5-yl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104941461
4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
CID 62401184
3-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazole
CID 63384779
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine
CID 94700120

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine?
The IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine (CID 114702865) is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine.
What is the SMILES notation for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine?
The canonical SMILES for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine is NCc1cncn1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine?
The InChIKey is QSMPBUDPTOZWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-7-11-8-15-9-16(11)10-2-3-12-13(6-10)18-5-1-4-17-12/h2-3,6,8-9H,1,4-5,7,14H2.
What are the key properties of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine?
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine has a molecular weight of 245.28 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine is sourced from PubChem (CID 114702865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).