N-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine

C14H15BN2O2S — CID 143895398

IUPACN-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESNCc1ccc(SNc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C14H15BN2O2S/c16-8-10-1-5-13(6-2-10)20-17-12-4-3-11-9-19-15(18)14(11)7-12/h1-7,17-18H,8-9,16H2
InChIKeyBSOOYIMUMMMCJW-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.48
Rot. Bonds4

About N-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine

N-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine (PubChem CID 143895398) has the molecular formula C14H15BN2O2S and a molecular weight of 286.17 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine
PubChem CID143895398
Molecular FormulaC14H15BN2O2S
Molecular Weight286.17 g/mol
Exact Mass286.09
IUPAC NameN-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESNCc1ccc(SNc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C14H15BN2O2S/c16-8-10-1-5-13(6-2-10)20-17-12-4-3-11-9-19-15(18)14(11)7-12/h1-7,17-18H,8-9,16H2
InChIKeyBSOOYIMUMMMCJW-UHFFFAOYSA-N
XLogP1.48
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine 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-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of N-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine (CID 143895398) is N-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for N-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine is NCc1ccc(SNc2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The InChIKey is BSOOYIMUMMMCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BN2O2S/c16-8-10-1-5-13(6-2-10)20-17-12-4-3-11-9-19-15(18)14(11)7-12/h1-7,17-18H,8-9,16H2.
What are the key properties of N-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
N-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine has a molecular weight of 286.17 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 143895398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).