N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine

C16H25BrN2O2 — CID 103720789

IUPACN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C16H25BrN2O2/c1-3-6-19(4-2)7-5-18-12-13-10-14(17)16-15(11-13)20-8-9-21-16/h10-11,18H,3-9,12H2,1-2H3
InChIKeyJPXXYWXEMGDGSK-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.04
Rot. Bonds8

About N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine (PubChem CID 103720789) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
PubChem CID103720789
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C16H25BrN2O2/c1-3-6-19(4-2)7-5-18-12-13-10-14(17)16-15(11-13)20-8-9-21-16/h10-11,18H,3-9,12H2,1-2H3
InChIKeyJPXXYWXEMGDGSK-UHFFFAOYSA-N
XLogP3.04
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720725
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634716
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine
CID 116643234
N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine
CID 60692548
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]methanesulfonamide
CID 43326779
5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentan-1-ol
CID 107302992
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106334880
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43553153
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115587159

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine (CID 103720789) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine is CCCN(CC)CCNCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The InChIKey is JPXXYWXEMGDGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-3-6-19(4-2)7-5-18-12-13-10-14(17)16-15(11-13)20-8-9-21-16/h10-11,18H,3-9,12H2,1-2H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine has a molecular weight of 357.29 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 103720789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).