[5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride

C14H23BClN5O3 — CID 171057980

IUPAC[5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
SMILESCl.NC(CCCCB(O)O)c1nnnn1CCc1ccc(O)cc1
InChIInChI=1S/C14H22BN5O3.ClH/c16-13(3-1-2-9-15(22)23)14-17-18-19-20(14)10-8-11-4-6-12(21)7-5-11;/h4-7,13,21-23H,1-3,8-10,16H2;1H
InChIKeyGZTPYOMEKGOVIR-UHFFFAOYSA-N
MW355.64 g/mol
LogP0.69
Rot. Bonds9

About [5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride

[5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride (PubChem CID 171057980) has the molecular formula C14H23BClN5O3 and a molecular weight of 355.64 g/mol. Its IUPAC name is [5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
PubChem CID171057980
Molecular FormulaC14H23BClN5O3
Molecular Weight355.64 g/mol
Exact Mass355.16
IUPAC Name[5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
SMILESCl.NC(CCCCB(O)O)c1nnnn1CCc1ccc(O)cc1
InChIInChI=1S/C14H22BN5O3.ClH/c16-13(3-1-2-9-15(22)23)14-17-18-19-20(14)10-8-11-4-6-12(21)7-5-11;/h4-7,13,21-23H,1-3,8-10,16H2;1H
InChIKeyGZTPYOMEKGOVIR-UHFFFAOYSA-N
XLogP0.69
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.64
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
The IUPAC name of [5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride (CID 171057980) is [5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride.
What is the SMILES notation for [5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
The canonical SMILES for [5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride is Cl.NC(CCCCB(O)O)c1nnnn1CCc1ccc(O)cc1.
What is the InChIKey of [5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
The InChIKey is GZTPYOMEKGOVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BN5O3.ClH/c16-13(3-1-2-9-15(22)23)14-17-18-19-20(14)10-8-11-4-6-12(21)7-5-11;/h4-7,13,21-23H,1-3,8-10,16H2;1H.
What are the key properties of [5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
[5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride has a molecular weight of 355.64 g/mol, XLogP of 0.69, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-(4-hydroxyphenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride is sourced from PubChem (CID 171057980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).