N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide

C14H21BN2O4 — CID 68646522

IUPACN-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide
SMILESCC(=O)NCCCCOc1cccc2c1B(O)OC2CN
InChIInChI=1S/C14H21BN2O4/c1-10(18)17-7-2-3-8-20-12-6-4-5-11-13(9-16)21-15(19)14(11)12/h4-6,13,19H,2-3,7-9,16H2,1H3,(H,17,18)
InChIKeyQNFIPYYAWQCMPE-UHFFFAOYSA-N
MW292.14 g/mol
LogP-0.30
Rot. Bonds7

About N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide

N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide (PubChem CID 68646522) has the molecular formula C14H21BN2O4 and a molecular weight of 292.14 g/mol. Its IUPAC name is N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide
PubChem CID68646522
Molecular FormulaC14H21BN2O4
Molecular Weight292.14 g/mol
Exact Mass292.16
IUPAC NameN-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide
SMILESCC(=O)NCCCCOc1cccc2c1B(O)OC2CN
InChIInChI=1S/C14H21BN2O4/c1-10(18)17-7-2-3-8-20-12-6-4-5-11-13(9-16)21-15(19)14(11)12/h4-6,13,19H,2-3,7-9,16H2,1H3,(H,17,18)
InChIKeyQNFIPYYAWQCMPE-UHFFFAOYSA-N
XLogP-0.30
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide?
The IUPAC name of N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide (CID 68646522) is N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide.
What is the SMILES notation for N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide?
The canonical SMILES for N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide is CC(=O)NCCCCOc1cccc2c1B(O)OC2CN.
What is the InChIKey of N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide?
The InChIKey is QNFIPYYAWQCMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O4/c1-10(18)17-7-2-3-8-20-12-6-4-5-11-13(9-16)21-15(19)14(11)12/h4-6,13,19H,2-3,7-9,16H2,1H3,(H,17,18).
What are the key properties of N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide?
N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide has a molecular weight of 292.14 g/mol, XLogP of -0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide is sourced from PubChem (CID 68646522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).