[5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride

C13H19BCl3N5O2 — CID 171057986

IUPAC[5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
SMILESCl.NC(CCCCB(O)O)c1nnnn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18BCl2N5O2.ClH/c15-10-5-4-9(11(16)7-10)8-21-13(18-19-20-21)12(17)3-1-2-6-14(22)23;/h4-5,7,12,22-23H,1-3,6,8,17H2;1H
InChIKeyKBQXUAWMSKJXKU-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.09
Rot. Bonds8

About [5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride

[5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride (PubChem CID 171057986) has the molecular formula C13H19BCl3N5O2 and a molecular weight of 394.50 g/mol. Its IUPAC name is [5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
PubChem CID171057986
Molecular FormulaC13H19BCl3N5O2
Molecular Weight394.50 g/mol
Exact Mass393.07
IUPAC Name[5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
SMILESCl.NC(CCCCB(O)O)c1nnnn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18BCl2N5O2.ClH/c15-10-5-4-9(11(16)7-10)8-21-13(18-19-20-21)12(17)3-1-2-6-14(22)23;/h4-5,7,12,22-23H,1-3,6,8,17H2;1H
InChIKeyKBQXUAWMSKJXKU-UHFFFAOYSA-N
XLogP2.09
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride
CID 171057962
[5-amino-5-[1-[(3-chlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
CID 171057874
[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
CID 171057999
[5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795439
[5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795435
[5-amino-5-[1-[1-[(2-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
CID 174218323
[1-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]piperidin-4-yl]methanol
CID 154769882
3-[5-[(2,4-dichlorophenyl)methyl]tetrazol-1-yl]propan-1-ol
CID 84759507
[5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282510
[5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide
CID 162223966
[5-amino-5-[1-[5-amino-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795463
5-amino-1-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide
CID 14662861

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
The IUPAC name of [5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride (CID 171057986) is [5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride.
What is the SMILES notation for [5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
The canonical SMILES for [5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride is Cl.NC(CCCCB(O)O)c1nnnn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of [5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
The InChIKey is KBQXUAWMSKJXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BCl2N5O2.ClH/c15-10-5-4-9(11(16)7-10)8-21-13(18-19-20-21)12(17)3-1-2-6-14(22)23;/h4-5,7,12,22-23H,1-3,6,8,17H2;1H.
What are the key properties of [5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
[5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride has a molecular weight of 394.50 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride is sourced from PubChem (CID 171057986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).