1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride

C15H22BrClN2O — CID 120906008

IUPAC1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride
SMILESCC1CN(Cc2cc(Br)cc3c2OCC3)C(C)CN1.Cl
InChIInChI=1S/C15H21BrN2O.ClH/c1-10-8-18(11(2)7-17-10)9-13-6-14(16)5-12-3-4-19-15(12)13;/h5-6,10-11,17H,3-4,7-9H2,1-2H3;1H
InChIKeyNBKWSSWSSCPMBW-UHFFFAOYSA-N
MW361.71 g/mol
LogP2.99
Rot. Bonds2

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride (PubChem CID 120906008) has the molecular formula C15H22BrClN2O and a molecular weight of 361.71 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride
PubChem CID120906008
Molecular FormulaC15H22BrClN2O
Molecular Weight361.71 g/mol
Exact Mass360.06
IUPAC Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride
SMILESCC1CN(Cc2cc(Br)cc3c2OCC3)C(C)CN1.Cl
InChIInChI=1S/C15H21BrN2O.ClH/c1-10-8-18(11(2)7-17-10)9-13-6-14(16)5-12-3-4-19-15(12)13;/h5-6,10-11,17H,3-4,7-9H2,1-2H3;1H
InChIKeyNBKWSSWSSCPMBW-UHFFFAOYSA-N
XLogP2.99
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride (CID 120906008) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride is CC1CN(Cc2cc(Br)cc3c2OCC3)C(C)CN1.Cl.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride?
The InChIKey is NBKWSSWSSCPMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O.ClH/c1-10-8-18(11(2)7-17-10)9-13-6-14(16)5-12-3-4-19-15(12)13;/h5-6,10-11,17H,3-4,7-9H2,1-2H3;1H.
What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride?
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride has a molecular weight of 361.71 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 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)methyl]-2,5-dimethylpiperazine;hydrochloride is sourced from PubChem (CID 120906008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).