1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine

C15H19N3O2 — CID 63237375

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCn1ccnc1CNCc1cccc2c1OCCCO2
InChIInChI=1S/C15H19N3O2/c1-18-7-6-17-14(18)11-16-10-12-4-2-5-13-15(12)20-9-3-8-19-13/h2,4-7,16H,3,8-11H2,1H3
InChIKeyZJUVLNCNYGHCPS-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.87
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine (PubChem CID 63237375) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
PubChem CID63237375
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCn1ccnc1CNCc1cccc2c1OCCCO2
InChIInChI=1S/C15H19N3O2/c1-18-7-6-17-14(18)11-16-10-12-4-2-5-13-15(12)20-9-3-8-19-13/h2,4-7,16H,3,8-11H2,1H3
InChIKeyZJUVLNCNYGHCPS-UHFFFAOYSA-N
XLogP1.87
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine with MolForge

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 64547210
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884401
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine
CID 136572121
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 112652047
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 43583687
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyridin-3-amine
CID 79041608
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79351879

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine (CID 63237375) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine is Cn1ccnc1CNCc1cccc2c1OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The InChIKey is ZJUVLNCNYGHCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-18-7-6-17-14(18)11-16-10-12-4-2-5-13-15(12)20-9-3-8-19-13/h2,4-7,16H,3,8-11H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine has a molecular weight of 273.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 63237375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).