1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine

C15H20BrNO3 — CID 61276605

IUPAC1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine
SMILESCNC(c1cc2c(cc1Br)OCCCO2)C1CCOC1
InChIInChI=1S/C15H20BrNO3/c1-17-15(10-3-6-18-9-10)11-7-13-14(8-12(11)16)20-5-2-4-19-13/h7-8,10,15,17H,2-6,9H2,1H3
InChIKeyWSDUTRHPQRRABQ-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.91
Rot. Bonds3

About 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine

1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine (PubChem CID 61276605) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine
PubChem CID61276605
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine
SMILESCNC(c1cc2c(cc1Br)OCCCO2)C1CCOC1
InChIInChI=1S/C15H20BrNO3/c1-17-15(10-3-6-18-9-10)11-7-13-14(8-12(11)16)20-5-2-4-19-13/h7-8,10,15,17H,2-6,9H2,1H3
InChIKeyWSDUTRHPQRRABQ-UHFFFAOYSA-N
XLogP2.91
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 81473942
1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 61276590
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine
CID 62905836
1-(4-bromonaphthalen-1-yl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 79597072
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine
CID 43492667
1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 115856457
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(oxan-3-yl)methanamine
CID 104541616
N-methyl-1-(2-methylfuran-3-yl)-1-(oxolan-3-yl)methanamine
CID 104789944
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 114825030
1-(5-chloro-2-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 115856559
[(2-bromo-5-methylphenyl)-(oxolan-3-yl)methyl]hydrazine
CID 105306637

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine?
The IUPAC name of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine (CID 61276605) is 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine.
What is the SMILES notation for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine?
The canonical SMILES for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine is CNC(c1cc2c(cc1Br)OCCCO2)C1CCOC1.
What is the InChIKey of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine?
The InChIKey is WSDUTRHPQRRABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-17-15(10-3-6-18-9-10)11-7-13-14(8-12(11)16)20-5-2-4-19-13/h7-8,10,15,17H,2-6,9H2,1H3.
What are the key properties of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine?
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine has a molecular weight of 342.23 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine is sourced from PubChem (CID 61276605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).