[4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride

C11H20BClN2O2 — CID 73355711

IUPAC[4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride
SMILESCl.NCCCCNCc1ccc(B(O)O)cc1
InChIInChI=1S/C11H19BN2O2.ClH/c13-7-1-2-8-14-9-10-3-5-11(6-4-10)12(15)16;/h3-6,14-16H,1-2,7-9,13H2;1H
InChIKeyNQIIGZNWAFMNJO-UHFFFAOYSA-N
MW258.56 g/mol
LogP-0.38
Rot. Bonds7

About [4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride

[4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride (PubChem CID 73355711) has the molecular formula C11H20BClN2O2 and a molecular weight of 258.56 g/mol. Its IUPAC name is [4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride
PubChem CID73355711
Molecular FormulaC11H20BClN2O2
Molecular Weight258.56 g/mol
Exact Mass258.13
IUPAC Name[4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride
SMILESCl.NCCCCNCc1ccc(B(O)O)cc1
InChIInChI=1S/C11H19BN2O2.ClH/c13-7-1-2-8-14-9-10-3-5-11(6-4-10)12(15)16;/h3-6,14-16H,1-2,7-9,13H2;1H
InChIKeyNQIIGZNWAFMNJO-UHFFFAOYSA-N
XLogP-0.38
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.56
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N'-[(4-fluorophenyl)methyl]butane-1,4-diamine
CID 11140144
N'-benzylheptane-1,7-diamine
CID 61150072
N'-benzyldodecane-1,12-diamine
CID 10589617
N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
CID 58260406
N'-(pyridin-4-ylmethyl)hexane-1,6-diamine
CID 83959522
N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine
CID 58965144
[4-(3-aminopropylamino)phenyl]boronic acid
CID 119085441
2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid
CID 103248106
N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
CID 131985015
4-[[6-[(4-hydroxyphenyl)methylamino]hexylamino]methyl]phenol
CID 22756076
N'-[(4-aminophenyl)methyl]ethane-1,2-diamine
CID 13286601

Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride?
The IUPAC name of [4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride (CID 73355711) is [4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride.
What is the SMILES notation for [4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride?
The canonical SMILES for [4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride is Cl.NCCCCNCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride?
The InChIKey is NQIIGZNWAFMNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BN2O2.ClH/c13-7-1-2-8-14-9-10-3-5-11(6-4-10)12(15)16;/h3-6,14-16H,1-2,7-9,13H2;1H.
What are the key properties of [4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride?
[4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride has a molecular weight of 258.56 g/mol, XLogP of -0.38, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride is sourced from PubChem (CID 73355711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).