[5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

C13H14ClN3O — CID 56713868

IUPAC[5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCc1ncc(-c2cc(Cl)cc3c2OC(CN)C3)[nH]1
InChIInChI=1S/C13H14ClN3O/c1-7-16-6-12(17-7)11-4-9(14)2-8-3-10(5-15)18-13(8)11/h2,4,6,10H,3,5,15H2,1H3,(H,16,17)
InChIKeyCLRXTWRHODPWCL-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.30
Rot. Bonds2

About [5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

[5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (PubChem CID 56713868) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is [5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
PubChem CID56713868
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name[5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCc1ncc(-c2cc(Cl)cc3c2OC(CN)C3)[nH]1
InChIInChI=1S/C13H14ClN3O/c1-7-16-6-12(17-7)11-4-9(14)2-8-3-10(5-15)18-13(8)11/h2,4,6,10H,3,5,15H2,1H3,(H,16,17)
InChIKeyCLRXTWRHODPWCL-UHFFFAOYSA-N
XLogP2.30
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The IUPAC name of [5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (CID 56713868) is [5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is Cc1ncc(-c2cc(Cl)cc3c2OC(CN)C3)[nH]1.
What is the InChIKey of [5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The InChIKey is CLRXTWRHODPWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-7-16-6-12(17-7)11-4-9(14)2-8-3-10(5-15)18-13(8)11/h2,4,6,10H,3,5,15H2,1H3,(H,16,17).
What are the key properties of [5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
[5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine has a molecular weight of 263.73 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-(2-methyl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 56713868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).