N-(benzylamino)-methylboronamidic acid;propane

C11H21BN2O — CID 91256838

IUPACN-(benzylamino)-methylboronamidic acid;propane
SMILESCB(O)NNCc1ccccc1.CCC
InChIInChI=1S/C8H13BN2O.C3H8/c1-9(12)11-10-7-8-5-3-2-4-6-8;1-3-2/h2-6,10-12H,7H2,1H3;3H2,1-2H3
InChIKeyZBKCKFLIGJSOPF-UHFFFAOYSA-N
MW208.11 g/mol
LogP1.81
Rot. Bonds4

About N-(benzylamino)-methylboronamidic acid;propane

N-(benzylamino)-methylboronamidic acid;propane (PubChem CID 91256838) has the molecular formula C11H21BN2O and a molecular weight of 208.11 g/mol. Its IUPAC name is N-(benzylamino)-methylboronamidic acid;propane.

Molecular Properties

Compound NameN-(benzylamino)-methylboronamidic acid;propane
PubChem CID91256838
Molecular FormulaC11H21BN2O
Molecular Weight208.11 g/mol
Exact Mass208.17
IUPAC NameN-(benzylamino)-methylboronamidic acid;propane
SMILESCB(O)NNCc1ccccc1.CCC
InChIInChI=1S/C8H13BN2O.C3H8/c1-9(12)11-10-7-8-5-3-2-4-6-8;1-3-2/h2-6,10-12H,7H2,1H3;3H2,1-2H3
InChIKeyZBKCKFLIGJSOPF-UHFFFAOYSA-N
XLogP1.81
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.11
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(benzylamino)methyl]-methylboronamidic acid
CID 20701274
N-benzylethanamine;tris(yttrium)
CID 158198357
1,2-dibenzylhydrazine;ethane;2-methylbutane
CID 145412701
ethylbenzene;propane;hydroiodide
CID 142182216
ethane;ethylbenzene;propane
CID 91199618
N-(aminomethyl)-methylboronamidic acid;N-[(benzylamino)methyl]-methylboronamidic acid
CID 157062649
ethylcyclodecapentaene
CID 90861705
4-(2-benzylhydrazinyl)butan-1-ol
CID 102000063
N-benzylethanamine;trimethylsilane
CID 173401135
ethane;ethylbenzene;methanol
CID 90833594
ethylbenzene;N-methylmethanamine
CID 19063869
acetylene;ethylbenzene;propane
CID 143490350

Frequently Asked Questions

What is the IUPAC name of N-(benzylamino)-methylboronamidic acid;propane?
The IUPAC name of N-(benzylamino)-methylboronamidic acid;propane (CID 91256838) is N-(benzylamino)-methylboronamidic acid;propane.
What is the SMILES notation for N-(benzylamino)-methylboronamidic acid;propane?
The canonical SMILES for N-(benzylamino)-methylboronamidic acid;propane is CB(O)NNCc1ccccc1.CCC.
What is the InChIKey of N-(benzylamino)-methylboronamidic acid;propane?
The InChIKey is ZBKCKFLIGJSOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BN2O.C3H8/c1-9(12)11-10-7-8-5-3-2-4-6-8;1-3-2/h2-6,10-12H,7H2,1H3;3H2,1-2H3.
What are the key properties of N-(benzylamino)-methylboronamidic acid;propane?
N-(benzylamino)-methylboronamidic acid;propane has a molecular weight of 208.11 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylamino)-methylboronamidic acid;propane is sourced from PubChem (CID 91256838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).