N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine

C16H19BrN2O3 — CID 86978924

IUPACN'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CNCc1cc(Br)c2c(c1)OCO2)c1ccco1
InChIInChI=1S/C16H19BrN2O3/c1-19(2)13(14-4-3-5-20-14)9-18-8-11-6-12(17)16-15(7-11)21-10-22-16/h3-7,13,18H,8-10H2,1-2H3
InChIKeyMBWDFYVGCZRQOM-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.16
Rot. Bonds6

About N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine

N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine (PubChem CID 86978924) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
PubChem CID86978924
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC NameN'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CNCc1cc(Br)c2c(c1)OCO2)c1ccco1
InChIInChI=1S/C16H19BrN2O3/c1-19(2)13(14-4-3-5-20-14)9-18-8-11-6-12(17)16-15(7-11)21-10-22-16/h3-7,13,18H,8-10H2,1-2H3
InChIKeyMBWDFYVGCZRQOM-UHFFFAOYSA-N
XLogP3.16
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.16
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-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 52505689
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
N'-[(3,5-dichlorophenyl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 60789165
(1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81403651
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731625
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111007133
N'-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 119114148
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81402685
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 30612118
N'-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 119164692
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485

Frequently Asked Questions

What is the IUPAC name of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine?
The IUPAC name of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine (CID 86978924) is N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine is CN(C)C(CNCc1cc(Br)c2c(c1)OCO2)c1ccco1.
What is the InChIKey of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine?
The InChIKey is MBWDFYVGCZRQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-19(2)13(14-4-3-5-20-14)9-18-8-11-6-12(17)16-15(7-11)21-10-22-16/h3-7,13,18H,8-10H2,1-2H3.
What are the key properties of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine?
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine has a molecular weight of 367.24 g/mol, XLogP of 3.16, 6 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-(furan-2-yl)-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 86978924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).