[5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride

C18H17BrClNO3 — CID 170875021

IUPAC[5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride
SMILESCl.NC(CCO)c1ccc2oc(C(=O)c3ccc(Br)cc3)cc2c1
InChIInChI=1S/C18H16BrNO3.ClH/c19-14-4-1-11(2-5-14)18(22)17-10-13-9-12(15(20)7-8-21)3-6-16(13)23-17;/h1-6,9-10,15,21H,7-8,20H2;1H
InChIKeyCBXJSSKVZSHWOK-UHFFFAOYSA-N
MW410.70 g/mol
LogP4.23
Rot. Bonds5

About [5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride

[5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride (PubChem CID 170875021) has the molecular formula C18H17BrClNO3 and a molecular weight of 410.70 g/mol. Its IUPAC name is [5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride
PubChem CID170875021
Molecular FormulaC18H17BrClNO3
Molecular Weight410.70 g/mol
Exact Mass409.01
IUPAC Name[5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride
SMILESCl.NC(CCO)c1ccc2oc(C(=O)c3ccc(Br)cc3)cc2c1
InChIInChI=1S/C18H16BrNO3.ClH/c19-14-4-1-11(2-5-14)18(22)17-10-13-9-12(15(20)7-8-21)3-6-16(13)23-17;/h1-6,9-10,15,21H,7-8,20H2;1H
InChIKeyCBXJSSKVZSHWOK-UHFFFAOYSA-N
XLogP4.23
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride?
The IUPAC name of [5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride (CID 170875021) is [5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride.
What is the SMILES notation for [5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride?
The canonical SMILES for [5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride is Cl.NC(CCO)c1ccc2oc(C(=O)c3ccc(Br)cc3)cc2c1.
What is the InChIKey of [5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride?
The InChIKey is CBXJSSKVZSHWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3.ClH/c19-14-4-1-11(2-5-14)18(22)17-10-13-9-12(15(20)7-8-21)3-6-16(13)23-17;/h1-6,9-10,15,21H,7-8,20H2;1H.
What are the key properties of [5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride?
[5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride has a molecular weight of 410.70 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-amino-3-hydroxypropyl)-1-benzofuran-2-yl]-(4-bromophenyl)methanone;hydrochloride is sourced from PubChem (CID 170875021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).