N-(3-aminopropyl)-methylboronamidic acid

C4H13BN2O — CID 58781361

IUPACN-(3-aminopropyl)-methylboronamidic acid
SMILESCB(O)NCCCN
InChIInChI=1S/C4H13BN2O/c1-5(8)7-4-2-3-6/h7-8H,2-4,6H2,1H3
InChIKeyJNODDIVCANTHQF-UHFFFAOYSA-N
MW115.97 g/mol
LogP-0.96
Rot. Bonds4

About N-(3-aminopropyl)-methylboronamidic acid

N-(3-aminopropyl)-methylboronamidic acid (PubChem CID 58781361) has the molecular formula C4H13BN2O and a molecular weight of 115.97 g/mol. Its IUPAC name is N-(3-aminopropyl)-methylboronamidic acid.

Molecular Properties

Compound NameN-(3-aminopropyl)-methylboronamidic acid
PubChem CID58781361
Molecular FormulaC4H13BN2O
Molecular Weight115.97 g/mol
Exact Mass116.11
IUPAC NameN-(3-aminopropyl)-methylboronamidic acid
SMILESCB(O)NCCCN
InChIInChI=1S/C4H13BN2O/c1-5(8)7-4-2-3-6/h7-8H,2-4,6H2,1H3
InChIKeyJNODDIVCANTHQF-UHFFFAOYSA-N
XLogP-0.96
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.97
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(6-hydroxy-5-methylhexyl)-methylboronamidic acid
CID 59798856
N-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid
CID 58726772
4-(3-aminopropylamino)butan-1-ol
CID 10725491
N'-[3-[3-[3-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propylamino]propylamino]propylamino]propyl]propane-1,3-diamine
CID 22916506
fluoroboronic acid;tris(propane-1,3-diamine)
CID 173423084
N'-trimethylsilylpropane-1,3-diamine
CID 141015424
N'-[1-(3-aminopropylamino)ethenyl]propane-1,3-diamine
CID 22616707
N'-(2-aminoethyl)-N-(3-aminopropyl)butane-1,4-diamine
CID 118361903
N'-(3-(15N)azanylpropyl)(1,4-13C2)butane-1,4-di(15N2)amine
CID 10845260
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
CID 23206687
N'-(3-aminopropyl)butane-1,4-diamine;N'-(3-aminopropyl)propane-1,3-diamine
CID 87964762
acetic acid;N'-(3-aminopropyl)butane-1,4-diamine
CID 173249566

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-methylboronamidic acid?
The IUPAC name of N-(3-aminopropyl)-methylboronamidic acid (CID 58781361) is N-(3-aminopropyl)-methylboronamidic acid.
What is the SMILES notation for N-(3-aminopropyl)-methylboronamidic acid?
The canonical SMILES for N-(3-aminopropyl)-methylboronamidic acid is CB(O)NCCCN.
What is the InChIKey of N-(3-aminopropyl)-methylboronamidic acid?
The InChIKey is JNODDIVCANTHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13BN2O/c1-5(8)7-4-2-3-6/h7-8H,2-4,6H2,1H3.
What are the key properties of N-(3-aminopropyl)-methylboronamidic acid?
N-(3-aminopropyl)-methylboronamidic acid has a molecular weight of 115.97 g/mol, XLogP of -0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-methylboronamidic acid is sourced from PubChem (CID 58781361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).