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

C14H13BrN2O — CID 113357969

IUPACN-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine
SMILESBrc1cccc(CNc2ccc3c(c2)COC3)n1
InChIInChI=1S/C14H13BrN2O/c15-14-3-1-2-13(17-14)7-16-12-5-4-10-8-18-9-11(10)6-12/h1-6,16H,7-9H2
InChIKeyRTBNDCUSWFVWHK-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.49
Rot. Bonds3

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

N-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine (PubChem CID 113357969) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine
PubChem CID113357969
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine
SMILESBrc1cccc(CNc2ccc3c(c2)COC3)n1
InChIInChI=1S/C14H13BrN2O/c15-14-3-1-2-13(17-14)7-16-12-5-4-10-8-18-9-11(10)6-12/h1-6,16H,7-9H2
InChIKeyRTBNDCUSWFVWHK-UHFFFAOYSA-N
XLogP3.49
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine (CID 113357969) is N-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine is Brc1cccc(CNc2ccc3c(c2)COC3)n1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine?
The InChIKey is RTBNDCUSWFVWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c15-14-3-1-2-13(17-14)7-16-12-5-4-10-8-18-9-11(10)6-12/h1-6,16H,7-9H2.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine?
N-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine has a molecular weight of 305.18 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-1,3-dihydro-2-benzofuran-5-amine is sourced from PubChem (CID 113357969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).