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

C16H17BrN2O2 — CID 43486189

IUPAC1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine
SMILESCNC(c1cccnc1)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C16H17BrN2O2/c1-18-16(11-4-2-5-19-10-11)12-8-14-15(9-13(12)17)21-7-3-6-20-14/h2,4-5,8-10,16,18H,3,6-7H2,1H3
InChIKeyNFXKWOAAAAJXLV-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.31
Rot. Bonds3

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

1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine (PubChem CID 43486189) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound Name1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine
PubChem CID43486189
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine
SMILESCNC(c1cccnc1)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C16H17BrN2O2/c1-18-16(11-4-2-5-19-10-11)12-8-14-15(9-13(12)17)21-7-3-6-20-14/h2,4-5,8-10,16,18H,3,6-7H2,1H3
InChIKeyNFXKWOAAAAJXLV-UHFFFAOYSA-N
XLogP3.31
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine with MolForge

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-phenylmethanamine
CID 43486217
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine
CID 107960685
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine
CID 43486228
(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 95575892
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-3-yl)methyl]ethanamine
CID 43490467
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
N-methyl-1-(5-methyl-3-pyridinyl)-1-pyridin-3-ylmethanamine
CID 115374295
1-(2-ethylphenyl)-N-methyl-1-pyridin-3-ylmethanamine
CID 115799898
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 105143391
(1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine
CID 78951106
7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433244
(1R)-1-(4-fluorophenyl)-N-methyl-1-pyridin-3-ylmethanamine
CID 51693922

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine?
The IUPAC name of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine (CID 43486189) is 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine.
What is the SMILES notation for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine?
The canonical SMILES for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine is CNC(c1cccnc1)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine?
The InChIKey is NFXKWOAAAAJXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-18-16(11-4-2-5-19-10-11)12-8-14-15(9-13(12)17)21-7-3-6-20-14/h2,4-5,8-10,16,18H,3,6-7H2,1H3.
What are the key properties of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine?
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine has a molecular weight of 349.23 g/mol, XLogP of 3.31, 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-pyridin-3-ylmethanamine is sourced from PubChem (CID 43486189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).