[4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid

C14H26BN3O2 — CID 10739040

IUPAC[4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid
SMILESNCCCCN(CCCN)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C14H26BN3O2/c16-8-1-2-10-18(11-3-9-17)12-13-4-6-14(7-5-13)15(19)20/h4-7,19-20H,1-3,8-12,16-17H2
InChIKeyNLXAUEJFSIAUPT-UHFFFAOYSA-N
MW279.19 g/mol
LogP-0.74
Rot. Bonds10

About [4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid

[4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid (PubChem CID 10739040) has the molecular formula C14H26BN3O2 and a molecular weight of 279.19 g/mol. Its IUPAC name is [4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid
PubChem CID10739040
Molecular FormulaC14H26BN3O2
Molecular Weight279.19 g/mol
Exact Mass279.21
IUPAC Name[4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid
SMILESNCCCCN(CCCN)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C14H26BN3O2/c16-8-1-2-10-18(11-3-9-17)12-13-4-6-14(7-5-13)15(19)20/h4-7,19-20H,1-3,8-12,16-17H2
InChIKeyNLXAUEJFSIAUPT-UHFFFAOYSA-N
XLogP-0.74
TPSA95.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 5-0.74
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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Related Compounds

methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate
CID 152933256
N'-benzyl-N'-(3-fluoropropyl)propane-1,3-diamine
CID 107367851
[4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride
CID 73355711
5-[2-aminoethyl(benzyl)amino]pentan-1-ol
CID 62229179
N'-[(4-ethylphenyl)methyl]-N'-(2-methoxyethyl)propane-1,3-diamine
CID 55170937
N'-but-3-ynyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine
CID 141230822
[4-[4-(dimethylamino)butyl]phenyl]boronic acid
CID 71307608
4-[[3-aminopropyl(benzyl)amino]methyl]-N-phenylbenzohydrazide
CID 69232522
N'-benzyl-N'-but-3-ynylpropane-1,3-diamine
CID 107367143
N'-benzyl-N'-but-3-enylpropane-1,3-diamine
CID 107367467
N'-(2-methoxyethyl)-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 63287766
[4-(3-aminopropylamino)phenyl]boronic acid
CID 119085441

Frequently Asked Questions

What is the IUPAC name of [4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid (CID 10739040) is [4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid is NCCCCN(CCCN)Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid?
The InChIKey is NLXAUEJFSIAUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BN3O2/c16-8-1-2-10-18(11-3-9-17)12-13-4-6-14(7-5-13)15(19)20/h4-7,19-20H,1-3,8-12,16-17H2.
What are the key properties of [4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid?
[4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid has a molecular weight of 279.19 g/mol, XLogP of -0.74, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-aminobutyl(3-aminopropyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 10739040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).