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

C16H23BrN2O2 — CID 43326765

IUPACN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESBrc1cc(CNCCCN2CCCC2)cc2c1OCCO2
InChIInChI=1S/C16H23BrN2O2/c17-14-10-13(11-15-16(14)21-9-8-20-15)12-18-4-3-7-19-5-1-2-6-19/h10-11,18H,1-9,12H2
InChIKeyKJEOUFTYBXIWDC-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.80
Rot. Bonds6

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

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 43326765) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID43326765
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESBrc1cc(CNCCCN2CCCC2)cc2c1OCCO2
InChIInChI=1S/C16H23BrN2O2/c17-14-10-13(11-15-16(14)21-9-8-20-15)12-18-4-3-7-19-5-1-2-6-19/h10-11,18H,1-9,12H2
InChIKeyKJEOUFTYBXIWDC-UHFFFAOYSA-N
XLogP2.80
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.80
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]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 119138412
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43217125
5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentan-1-ol
CID 107302992
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 78816728
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
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]pent-3-yn-1-amine
CID 116643234
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634716
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 43326765) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is Brc1cc(CNCCCN2CCCC2)cc2c1OCCO2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is KJEOUFTYBXIWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c17-14-10-13(11-15-16(14)21-9-8-20-15)12-18-4-3-7-19-5-1-2-6-19/h10-11,18H,1-9,12H2.
What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 355.28 g/mol, XLogP of 2.80, 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]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 43326765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).