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

C15H17BrClN3O — CID 104757989

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)c(Cl)c1CNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H17BrClN3O/c1-9-13(15(17)20(2)19-9)8-18-7-11-6-12(16)5-10-3-4-21-14(10)11/h5-6,18H,3-4,7-8H2,1-2H3
InChIKeyPRZYGUPWQYFPQM-UHFFFAOYSA-N
MW370.68 g/mol
LogP3.37
Rot. Bonds4

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

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 104757989) has the molecular formula C15H17BrClN3O and a molecular weight of 370.68 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine
PubChem CID104757989
Molecular FormulaC15H17BrClN3O
Molecular Weight370.68 g/mol
Exact Mass369.02
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)c(Cl)c1CNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H17BrClN3O/c1-9-13(15(17)20(2)19-9)8-18-7-11-6-12(16)5-10-3-4-21-14(10)11/h5-6,18H,3-4,7-8H2,1-2H3
InChIKeyPRZYGUPWQYFPQM-UHFFFAOYSA-N
XLogP3.37
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.68
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]methanamine
CID 104702070
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 104702175
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4-chlorothiophen-2-yl)methyl]methanamine
CID 104702251
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
CID 104702359
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-(4-fluoro-2-methylphenyl)methanamine
CID 104702272
2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol
CID 104702290
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline
CID 104726673
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine
CID 104702039
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

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine (CID 104757989) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine is Cc1nn(C)c(Cl)c1CNCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is PRZYGUPWQYFPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClN3O/c1-9-13(15(17)20(2)19-9)8-18-7-11-6-12(16)5-10-3-4-21-14(10)11/h5-6,18H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 370.68 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 104757989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).