N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

C17H16BrNO4 — CID 55378485

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESBrc1cc(CNCc2ccc3c(c2)OCCO3)cc2c1OCO2
InChIInChI=1S/C17H16BrNO4/c18-13-5-12(7-16-17(13)23-10-22-16)9-19-8-11-1-2-14-15(6-11)21-4-3-20-14/h1-2,5-7,19H,3-4,8-10H2
InChIKeyANGAVIWEDDECGW-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.24
Rot. Bonds4

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (PubChem CID 55378485) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
PubChem CID55378485
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESBrc1cc(CNCc2ccc3c(c2)OCCO3)cc2c1OCO2
InChIInChI=1S/C17H16BrNO4/c18-13-5-12(7-16-17(13)23-10-22-16)9-19-8-11-1-2-14-15(6-11)21-4-3-20-14/h1-2,5-7,19H,3-4,8-10H2
InChIKeyANGAVIWEDDECGW-UHFFFAOYSA-N
XLogP3.24
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 30613755
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111846323
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine
CID 60597759
1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057383
N-[(2-bromo-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115556566
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
CID 60760753
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-phenylmethanamine
CID 43143987
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 115732168
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 30612118

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (CID 55378485) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is Brc1cc(CNCc2ccc3c(c2)OCCO3)cc2c1OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The InChIKey is ANGAVIWEDDECGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c18-13-5-12(7-16-17(13)23-10-22-16)9-19-8-11-1-2-14-15(6-11)21-4-3-20-14/h1-2,5-7,19H,3-4,8-10H2.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine has a molecular weight of 378.22 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is sourced from PubChem (CID 55378485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).