1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine

C14H16BrN3O — CID 104702175

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCc1[nH]ncc1CNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H16BrN3O/c1-9-12(8-17-18-9)7-16-6-11-5-13(15)4-10-2-3-19-14(10)11/h4-5,8,16H,2-3,6-7H2,1H3,(H,17,18)
InChIKeySHVHJMFIWCUMPP-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.71
Rot. Bonds4

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 104702175) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
PubChem CID104702175
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCc1[nH]ncc1CNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H16BrN3O/c1-9-12(8-17-18-9)7-16-6-11-5-13(15)4-10-2-3-19-14(10)11/h4-5,8,16H,2-3,6-7H2,1H3,(H,17,18)
InChIKeySHVHJMFIWCUMPP-UHFFFAOYSA-N
XLogP2.71
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]methanamine
CID 104702070
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(4-fluoro-2-methylphenyl)methanamine
CID 104702272
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
CID 104702279
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 104757989
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102837382
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine
CID 167805940
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
CID 106844878
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113449648
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635
N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide
CID 104747879
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methylpyridin-2-amine
CID 104703077

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine (CID 104702175) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine is Cc1[nH]ncc1CNCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine?
The InChIKey is SHVHJMFIWCUMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-9-12(8-17-18-9)7-16-6-11-5-13(15)4-10-2-3-19-14(10)11/h4-5,8,16H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 322.21 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 104702175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).