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

C15H23BrN2O2 — CID 62634716

IUPACN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(C)CCNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H23BrN2O2/c1-11(2)18(3)5-4-17-10-12-8-13(16)15-14(9-12)19-6-7-20-15/h8-9,11,17H,4-7,10H2,1-3H3
InChIKeyYCDBSVZYXFZQRA-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.65
Rot. Bonds6

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

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine (PubChem CID 62634716) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
PubChem CID62634716
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(C)CCNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H23BrN2O2/c1-11(2)18(3)5-4-17-10-12-8-13(16)15-14(9-12)19-6-7-20-15/h8-9,11,17H,4-7,10H2,1-3H3
InChIKeyYCDBSVZYXFZQRA-UHFFFAOYSA-N
XLogP2.65
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.65
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-[(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]-2-(2-methylpropoxy)ethanamine
CID 115587159
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720789
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106334880
N-[2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]methanesulfonamide
CID 43326779
4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol
CID 103876219
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine
CID 116643234
5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentan-1-ol
CID 107302992
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43553153
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methoxypropan-2-amine
CID 43143903
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine (CID 62634716) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine is CC(C)N(C)CCNCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is YCDBSVZYXFZQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-11(2)18(3)5-4-17-10-12-8-13(16)15-14(9-12)19-6-7-20-15/h8-9,11,17H,4-7,10H2,1-3H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine?
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 343.27 g/mol, XLogP of 2.65, 6 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'-methyl-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 62634716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).