2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride

C14H22BCl2NO5 — CID 66832506

IUPAC2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride
SMILESCl.NC(CCCCB(O)O)(CCOc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H21BClNO5.ClH/c16-11-3-5-12(6-4-11)22-10-8-14(17,13(18)19)7-1-2-9-15(20)21;/h3-6,20-21H,1-2,7-10,17H2,(H,18,19);1H
InChIKeyMEMCRCDAQMFVDW-UHFFFAOYSA-N
MW366.05 g/mol
LogP1.96
Rot. Bonds10

About 2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride

2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride (PubChem CID 66832506) has the molecular formula C14H22BCl2NO5 and a molecular weight of 366.05 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride
PubChem CID66832506
Molecular FormulaC14H22BCl2NO5
Molecular Weight366.05 g/mol
Exact Mass365.10
IUPAC Name2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride
SMILESCl.NC(CCCCB(O)O)(CCOc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H21BClNO5.ClH/c16-11-3-5-12(6-4-11)22-10-8-14(17,13(18)19)7-1-2-9-15(20)21;/h3-6,20-21H,1-2,7-10,17H2,(H,18,19);1H
InChIKeyMEMCRCDAQMFVDW-UHFFFAOYSA-N
XLogP1.96
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.05
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride?
The IUPAC name of 2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride (CID 66832506) is 2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride?
The canonical SMILES for 2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride is Cl.NC(CCCCB(O)O)(CCOc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride?
The InChIKey is MEMCRCDAQMFVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BClNO5.ClH/c16-11-3-5-12(6-4-11)22-10-8-14(17,13(18)19)7-1-2-9-15(20)21;/h3-6,20-21H,1-2,7-10,17H2,(H,18,19);1H.
What are the key properties of 2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride?
2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride has a molecular weight of 366.05 g/mol, XLogP of 1.96, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride is sourced from PubChem (CID 66832506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).