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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Related Compounds

3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
CID 53495382
benzyl N-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate;hydrochloride
CID 68646070
[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 162084085
1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one
CID 59582694
3-[[(3R)-1-hydroxy-3-(methylamino)-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
CID 102440028
[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;tert-butyl N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 158004511
tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate
CID 59515208
(4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 69280936
2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane
CID 145137469
3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane
CID 123854605
(7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride
CID 56944752
N-[4-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]butyl]acetamide
CID 163959296

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).