N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid

C11H24B2N4O2 — CID 157062649

IUPACN-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid
SMILESCB(O)NCN.CB(O)NCNCc1ccccc1
InChIInChI=1S/C9H15BN2O.C2H9BN2O/c1-10(13)12-8-11-7-9-5-3-2-4-6-9;1-3(6)5-2-4/h2-6,11-13H,7-8H2,1H3;5-6H,2,4H2,1H3
InChIKeyABMURLOKHJAMGF-UHFFFAOYSA-N
MW265.96 g/mol
LogP-0.96
Rot. Bonds7

About N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid

N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid (PubChem CID 157062649) has the molecular formula C11H24B2N4O2 and a molecular weight of 265.96 g/mol. Its IUPAC name is N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid
PubChem CID157062649
Molecular FormulaC11H24B2N4O2
Molecular Weight265.96 g/mol
Exact Mass266.21
IUPAC NameN-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid
SMILESCB(O)NCN.CB(O)NCNCc1ccccc1
InChIInChI=1S/C9H15BN2O.C2H9BN2O/c1-10(13)12-8-11-7-9-5-3-2-4-6-9;1-3(6)5-2-4/h2-6,11-13H,7-8H2,1H3;5-6H,2,4H2,1H3
InChIKeyABMURLOKHJAMGF-UHFFFAOYSA-N
XLogP-0.96
TPSA102.57 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.96
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(benzylamino)methyl]-methylboronamidic acid
CID 20701274
N-benzylethanamine;tris(yttrium)
CID 158198357
N-(benzylamino)-methylboronamidic acid;propane
CID 91256838
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
N-benzyl-N'-phenylmethanediamine
CID 151589453
2-[(benzylamino)methylamino]ethanol
CID 57472463
N-benzylethanamine;bromoethane;phenylmethanamine
CID 158620434
N-benzylethanamine;trimethylsilane
CID 173401135
N'-benzylethane-1,2-diamine;dihydrochloride
CID 161258578
N-benzyl-1-phenylmethanamine;butan-1-amine
CID 174958540
N-benzyl-1-phenylmethanamine;λ2-stannane;hydrochloride
CID 174862297
N-[(benzylamino)methyl]formamide
CID 12511023

Frequently Asked Questions

What is the IUPAC name of N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid?
The IUPAC name of N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid (CID 157062649) is N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid.
What is the SMILES notation for N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid?
The canonical SMILES for N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid is CB(O)NCN.CB(O)NCNCc1ccccc1.
What is the InChIKey of N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid?
The InChIKey is ABMURLOKHJAMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BN2O.C2H9BN2O/c1-10(13)12-8-11-7-9-5-3-2-4-6-9;1-3(6)5-2-4/h2-6,11-13H,7-8H2,1H3;5-6H,2,4H2,1H3.
What are the key properties of N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid?
N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid has a molecular weight of 265.96 g/mol, XLogP of -0.96, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid is sourced from PubChem (CID 157062649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).