[4-(3-aminopropylamino)phenyl]boronic acid

C9H15BN2O2 — CID 119085441

IUPAC[4-(3-aminopropylamino)phenyl]boronic acid
SMILESNCCCNc1ccc(B(O)O)cc1
InChIInChI=1S/C9H15BN2O2/c11-6-1-7-12-9-4-2-8(3-5-9)10(13)14/h2-5,12-14H,1,6-7,11H2
InChIKeyNBLNRVUDMRKYKD-UHFFFAOYSA-N
MW194.04 g/mol
LogP-0.87
Rot. Bonds5

About [4-(3-aminopropylamino)phenyl]boronic acid

[4-(3-aminopropylamino)phenyl]boronic acid (PubChem CID 119085441) has the molecular formula C9H15BN2O2 and a molecular weight of 194.04 g/mol. Its IUPAC name is [4-(3-aminopropylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(3-aminopropylamino)phenyl]boronic acid
PubChem CID119085441
Molecular FormulaC9H15BN2O2
Molecular Weight194.04 g/mol
Exact Mass194.12
IUPAC Name[4-(3-aminopropylamino)phenyl]boronic acid
SMILESNCCCNc1ccc(B(O)O)cc1
InChIInChI=1S/C9H15BN2O2/c11-6-1-7-12-9-4-2-8(3-5-9)10(13)14/h2-5,12-14H,1,6-7,11H2
InChIKeyNBLNRVUDMRKYKD-UHFFFAOYSA-N
XLogP-0.87
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.04
LogP ≤ 5-0.87
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-fluorophenyl)propane-1,3-diamine
CID 28766537
[4-(4-aminobutylamino)phenyl]methanol
CID 83962271
4-(2-aminoethylamino)phenol
CID 15538569
4-N-(6-aminohexyl)benzene-1,4-diamine
CID 150601904
[4-[(4-aminobutylamino)methyl]phenyl]boronic acid;hydrochloride
CID 73355711
4-(3-aminopropylamino)benzenesulfonamide
CID 43453740
[4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid
CID 173138009
[4-[(4-fluorophenyl)methylamino]phenyl]boronic acid
CID 165354988
N'-(4-ethylsulfanylphenyl)propane-1,3-diamine
CID 98783323
4-(4-aminobutylamino)benzamide
CID 117097342
N'-phenylheptane-1,7-diamine
CID 61149618
N'-(4-prop-2-enoxyphenyl)propane-1,3-diamine
CID 117097718

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropylamino)phenyl]boronic acid?
The IUPAC name of [4-(3-aminopropylamino)phenyl]boronic acid (CID 119085441) is [4-(3-aminopropylamino)phenyl]boronic acid.
What is the SMILES notation for [4-(3-aminopropylamino)phenyl]boronic acid?
The canonical SMILES for [4-(3-aminopropylamino)phenyl]boronic acid is NCCCNc1ccc(B(O)O)cc1.
What is the InChIKey of [4-(3-aminopropylamino)phenyl]boronic acid?
The InChIKey is NBLNRVUDMRKYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BN2O2/c11-6-1-7-12-9-4-2-8(3-5-9)10(13)14/h2-5,12-14H,1,6-7,11H2.
What are the key properties of [4-(3-aminopropylamino)phenyl]boronic acid?
[4-(3-aminopropylamino)phenyl]boronic acid has a molecular weight of 194.04 g/mol, XLogP of -0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropylamino)phenyl]boronic acid is sourced from PubChem (CID 119085441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).