benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride

C19H24BClN2O5 — CID 68646070

IUPACbenzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride
SMILESCl.NCC1OB(O)c2c(OCCCNC(=O)OCc3ccccc3)cccc21
InChIInChI=1S/C19H23BN2O5.ClH/c21-12-17-15-8-4-9-16(18(15)20(24)27-17)25-11-5-10-22-19(23)26-13-14-6-2-1-3-7-14;/h1-4,6-9,17,24H,5,10-13,21H2,(H,22,23);1H
InChIKeyOKYLLLFSVXLZSS-UHFFFAOYSA-N
MW406.68 g/mol
LogP1.52
Rot. Bonds8

About benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride

benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride (PubChem CID 68646070) has the molecular formula C19H24BClN2O5 and a molecular weight of 406.68 g/mol. Its IUPAC name is benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride
PubChem CID68646070
Molecular FormulaC19H24BClN2O5
Molecular Weight406.68 g/mol
Exact Mass406.15
IUPAC Namebenzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride
SMILESCl.NCC1OB(O)c2c(OCCCNC(=O)OCc3ccccc3)cccc21
InChIInChI=1S/C19H23BN2O5.ClH/c21-12-17-15-8-4-9-16(18(15)20(24)27-17)25-11-5-10-22-19(23)26-13-14-6-2-1-3-7-14;/h1-4,6-9,17,24H,5,10-13,21H2,(H,22,23);1H
InChIKeyOKYLLLFSVXLZSS-UHFFFAOYSA-N
XLogP1.52
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.68
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
benzyl N-(5-aminooxypentyl)carbamate;hydrochloride
CID 165436022
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
benzyl N-(4-isocyanobutyl)carbamate
CID 66524029
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
hydroxy-oxo-[3-(phenylmethoxycarbonylamino)propyl]phosphanium
CID 19090886
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-(6-methylheptyl)carbamate
CID 59918495

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride (CID 68646070) is benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride is Cl.NCC1OB(O)c2c(OCCCNC(=O)OCc3ccccc3)cccc21.
What is the InChIKey of benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride?
The InChIKey is OKYLLLFSVXLZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BN2O5.ClH/c21-12-17-15-8-4-9-16(18(15)20(24)27-17)25-11-5-10-22-19(23)26-13-14-6-2-1-3-7-14;/h1-4,6-9,17,24H,5,10-13,21H2,(H,22,23);1H.
What are the key properties of benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride?
benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride has a molecular weight of 406.68 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride is sourced from PubChem (CID 68646070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).