[5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid

C13H19BClN5O3 — CID 163282372

IUPAC[5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid
SMILESNC(CCCCOB(O)O)c1nnnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H19BClN5O3/c15-11-6-4-10(5-7-11)9-20-13(17-18-19-20)12(16)3-1-2-8-23-14(21)22/h4-7,12,21-22H,1-3,8-9,16H2
InChIKeyVQGQOCMREKLTMC-UHFFFAOYSA-N
MW339.59 g/mol
LogP0.53
Rot. Bonds9

About [5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid

[5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid (PubChem CID 163282372) has the molecular formula C13H19BClN5O3 and a molecular weight of 339.59 g/mol. Its IUPAC name is [5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid
PubChem CID163282372
Molecular FormulaC13H19BClN5O3
Molecular Weight339.59 g/mol
Exact Mass339.13
IUPAC Name[5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid
SMILESNC(CCCCOB(O)O)c1nnnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H19BClN5O3/c15-11-6-4-10(5-7-11)9-20-13(17-18-19-20)12(16)3-1-2-8-23-14(21)22/h4-7,12,21-22H,1-3,8-9,16H2
InChIKeyVQGQOCMREKLTMC-UHFFFAOYSA-N
XLogP0.53
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.59
LogP ≤ 50.53
H-Bond Donors ≤ 53
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-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid?
The IUPAC name of [5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid (CID 163282372) is [5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid?
The canonical SMILES for [5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid is NC(CCCCOB(O)O)c1nnnn1Cc1ccc(Cl)cc1.
What is the InChIKey of [5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid?
The InChIKey is VQGQOCMREKLTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BClN5O3/c15-11-6-4-10(5-7-11)9-20-13(17-18-19-20)12(16)3-1-2-8-23-14(21)22/h4-7,12,21-22H,1-3,8-9,16H2.
What are the key properties of [5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid?
[5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid has a molecular weight of 339.59 g/mol, XLogP of 0.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid is sourced from PubChem (CID 163282372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).