N-[(benzylamino)methyl]-methylboronamidic acid

C9H15BN2O — CID 20701274

IUPACN-[(benzylamino)methyl]-methylboronamidic acid
SMILESCB(O)NCNCc1ccccc1
InChIInChI=1S/C9H15BN2O/c1-10(13)12-8-11-7-9-5-3-2-4-6-9/h2-6,11-13H,7-8H2,1H3
InChIKeyAUSYUFGDUSLETB-UHFFFAOYSA-N
MW178.04 g/mol
LogP0.43
Rot. Bonds5

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

N-[(benzylamino)methyl]-methylboronamidic acid (PubChem CID 20701274) has the molecular formula C9H15BN2O and a molecular weight of 178.04 g/mol. Its IUPAC name is N-[(benzylamino)methyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(benzylamino)methyl]-methylboronamidic acid
PubChem CID20701274
Molecular FormulaC9H15BN2O
Molecular Weight178.04 g/mol
Exact Mass178.13
IUPAC NameN-[(benzylamino)methyl]-methylboronamidic acid
SMILESCB(O)NCNCc1ccccc1
InChIInChI=1S/C9H15BN2O/c1-10(13)12-8-11-7-9-5-3-2-4-6-9/h2-6,11-13H,7-8H2,1H3
InChIKeyAUSYUFGDUSLETB-UHFFFAOYSA-N
XLogP0.43
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.04
LogP ≤ 50.43
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid
CID 157062649
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;trimethylsilane
CID 173401135
N-benzyl-1-phenylmethanamine;λ2-stannane;hydrochloride
CID 174862297
N-[[4-(2-phenylethyl)phenyl]methyl]ethanamine
CID 70892466
N-[(benzylamino)methyl]formamide
CID 12511023
2-[(benzylamino)methyl]phenol chloride
CID 53350489
borane;N-methyl-1-phenylmethanamine
CID 134979061

Frequently Asked Questions

What is the IUPAC name of N-[(benzylamino)methyl]-methylboronamidic acid?
The IUPAC name of N-[(benzylamino)methyl]-methylboronamidic acid (CID 20701274) is N-[(benzylamino)methyl]-methylboronamidic acid.
What is the SMILES notation for N-[(benzylamino)methyl]-methylboronamidic acid?
The canonical SMILES for N-[(benzylamino)methyl]-methylboronamidic acid is CB(O)NCNCc1ccccc1.
What is the InChIKey of N-[(benzylamino)methyl]-methylboronamidic acid?
The InChIKey is AUSYUFGDUSLETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BN2O/c1-10(13)12-8-11-7-9-5-3-2-4-6-9/h2-6,11-13H,7-8H2,1H3.
What are the key properties of N-[(benzylamino)methyl]-methylboronamidic acid?
N-[(benzylamino)methyl]-methylboronamidic acid has a molecular weight of 178.04 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(benzylamino)methyl]-methylboronamidic acid is sourced from PubChem (CID 20701274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).