N-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid

C8H22BN3O — CID 58945554

IUPACN-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid
SMILESCB(O)NCCCN(C)CCCN
InChIInChI=1S/C8H22BN3O/c1-9(13)11-6-4-8-12(2)7-3-5-10/h11,13H,3-8,10H2,1-2H3
InChIKeyFARKQRNHWDPNCW-UHFFFAOYSA-N
MW187.10 g/mol
LogP-0.64
Rot. Bonds8

About N-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid

N-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid (PubChem CID 58945554) has the molecular formula C8H22BN3O and a molecular weight of 187.10 g/mol. Its IUPAC name is N-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid
PubChem CID58945554
Molecular FormulaC8H22BN3O
Molecular Weight187.10 g/mol
Exact Mass187.19
IUPAC NameN-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid
SMILESCB(O)NCCCN(C)CCCN
InChIInChI=1S/C8H22BN3O/c1-9(13)11-6-4-8-12(2)7-3-5-10/h11,13H,3-8,10H2,1-2H3
InChIKeyFARKQRNHWDPNCW-UHFFFAOYSA-N
XLogP-0.64
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.10
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid?
The IUPAC name of N-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid (CID 58945554) is N-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid.
What is the SMILES notation for N-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid?
The canonical SMILES for N-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid is CB(O)NCCCN(C)CCCN.
What is the InChIKey of N-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid?
The InChIKey is FARKQRNHWDPNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H22BN3O/c1-9(13)11-6-4-8-12(2)7-3-5-10/h11,13H,3-8,10H2,1-2H3.
What are the key properties of N-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid?
N-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid has a molecular weight of 187.10 g/mol, XLogP of -0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-aminopropyl(methyl)amino]propyl]-methylboronamidic acid is sourced from PubChem (CID 58945554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).