N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C14H13BrN2O2 — CID 104796664

IUPACN-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESBrc1cncc(CNc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C14H13BrN2O2/c15-11-5-10(7-16-9-11)8-17-12-1-2-13-14(6-12)19-4-3-18-13/h1-2,5-7,9,17H,3-4,8H2
InChIKeyJXLCECQSRRXYKC-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.23
Rot. Bonds3

About N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 104796664) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID104796664
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESBrc1cncc(CNc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C14H13BrN2O2/c15-11-5-10(7-16-9-11)8-17-12-1-2-13-14(6-12)19-4-3-18-13/h1-2,5-7,9,17H,3-4,8H2
InChIKeyJXLCECQSRRXYKC-UHFFFAOYSA-N
XLogP3.23
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 102880645
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79669951
N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline
CID 113454105
N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43646965
4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline
CID 104796643
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile
CID 104796715
5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine
CID 103930523
N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79969495
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-iodoaniline
CID 28975647
N-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 81429784
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213214

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 104796664) is N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Brc1cncc(CNc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is JXLCECQSRRXYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c15-11-5-10(7-16-9-11)8-17-12-1-2-13-14(6-12)19-4-3-18-13/h1-2,5-7,9,17H,3-4,8H2.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 321.17 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 104796664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).