tris[4-(aminomethyl)phenyl] borate;hydrochloride

C21H25BClN3O3 — CID 156901124

IUPACtris[4-(aminomethyl)phenyl] borate;hydrochloride
SMILESCl.NCc1ccc(OB(Oc2ccc(CN)cc2)Oc2ccc(CN)cc2)cc1
InChIInChI=1S/C21H24BN3O3.ClH/c23-13-16-1-7-19(8-2-16)26-22(27-20-9-3-17(14-24)4-10-20)28-21-11-5-18(15-25)6-12-21;/h1-12H,13-15,23-25H2;1H
InChIKeyWLQHYVICTFOXOW-UHFFFAOYSA-N
MW413.71 g/mol
LogP3.01
Rot. Bonds9

About tris[4-(aminomethyl)phenyl] borate;hydrochloride

tris[4-(aminomethyl)phenyl] borate;hydrochloride (PubChem CID 156901124) has the molecular formula C21H25BClN3O3 and a molecular weight of 413.71 g/mol. Its IUPAC name is tris[4-(aminomethyl)phenyl] borate;hydrochloride.

Molecular Properties

Compound Nametris[4-(aminomethyl)phenyl] borate;hydrochloride
PubChem CID156901124
Molecular FormulaC21H25BClN3O3
Molecular Weight413.71 g/mol
Exact Mass413.17
IUPAC Nametris[4-(aminomethyl)phenyl] borate;hydrochloride
SMILESCl.NCc1ccc(OB(Oc2ccc(CN)cc2)Oc2ccc(CN)cc2)cc1
InChIInChI=1S/C21H24BN3O3.ClH/c23-13-16-1-7-19(8-2-16)26-22(27-20-9-3-17(14-24)4-10-20)28-21-11-5-18(15-25)6-12-21;/h1-12H,13-15,23-25H2;1H
InChIKeyWLQHYVICTFOXOW-UHFFFAOYSA-N
XLogP3.01
TPSA105.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.71
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-fluorophenoxy)phenyl]methanamine;hydrochloride
CID 10308088
1-(aminomethyl)-4-fluorosulfonyloxybenzene;hydrochloride
CID 170911916
bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate
CID 140708041
CID 153380719
CID 153380719
CID 89457594
CID 89457594
[4-[2-[2-[2-[4-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methanamine
CID 46222769
[4-(aminomethyl)phenyl] hydrogen carbonate
CID 140909552
[4-(trifluoromethylperoxy)phenyl]methanamine
CID 150309144
[4-(methoxymethyl)phenyl]methanamine;dihydrochloride
CID 133054354
(4-chlorophenyl)methanamine;(4-methoxyphenyl)methanamine
CID 69469244
[4-(aminomethyl)phenyl]methanamine;tetrachlorostannane
CID 175880044
[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanamine;hydrochloride
CID 156808519

Frequently Asked Questions

What is the IUPAC name of tris[4-(aminomethyl)phenyl] borate;hydrochloride?
The IUPAC name of tris[4-(aminomethyl)phenyl] borate;hydrochloride (CID 156901124) is tris[4-(aminomethyl)phenyl] borate;hydrochloride.
What is the SMILES notation for tris[4-(aminomethyl)phenyl] borate;hydrochloride?
The canonical SMILES for tris[4-(aminomethyl)phenyl] borate;hydrochloride is Cl.NCc1ccc(OB(Oc2ccc(CN)cc2)Oc2ccc(CN)cc2)cc1.
What is the InChIKey of tris[4-(aminomethyl)phenyl] borate;hydrochloride?
The InChIKey is WLQHYVICTFOXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BN3O3.ClH/c23-13-16-1-7-19(8-2-16)26-22(27-20-9-3-17(14-24)4-10-20)28-21-11-5-18(15-25)6-12-21;/h1-12H,13-15,23-25H2;1H.
What are the key properties of tris[4-(aminomethyl)phenyl] borate;hydrochloride?
tris[4-(aminomethyl)phenyl] borate;hydrochloride has a molecular weight of 413.71 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(aminomethyl)phenyl] borate;hydrochloride is sourced from PubChem (CID 156901124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).