N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine

C14H16BrNO2 — CID 116643234

IUPACN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H16BrNO2/c1-2-3-4-5-16-10-11-8-12(15)14-13(9-11)17-6-7-18-14/h8-9,16H,4-7,10H2,1H3
InChIKeyWBULBMNHUGYKEH-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.72
Rot. Bonds4

About N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine (PubChem CID 116643234) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine
PubChem CID116643234
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H16BrNO2/c1-2-3-4-5-16-10-11-8-12(15)14-13(9-11)17-6-7-18-14/h8-9,16H,4-7,10H2,1H3
InChIKeyWBULBMNHUGYKEH-UHFFFAOYSA-N
XLogP2.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720789
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-[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-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
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
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile
CID 104587144

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine (CID 116643234) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine is CC#CCCNCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine?
The InChIKey is WBULBMNHUGYKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-2-3-4-5-16-10-11-8-12(15)14-13(9-11)17-6-7-18-14/h8-9,16H,4-7,10H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine?
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine has a molecular weight of 310.19 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine is sourced from PubChem (CID 116643234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).