N-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid

C14H23BN2O4 — CID 69097575

IUPACN-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid
SMILESCB(O)NCCC(O)c1cccc(OCCCC(N)=O)c1
InChIInChI=1S/C14H23BN2O4/c1-15(20)17-8-7-13(18)11-4-2-5-12(10-11)21-9-3-6-14(16)19/h2,4-5,10,13,17-18,20H,3,6-9H2,1H3,(H2,16,19)
InChIKeyONDWDOYAXXXXHB-UHFFFAOYSA-N
MW294.16 g/mol
LogP0.45
Rot. Bonds10

About N-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid

N-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid (PubChem CID 69097575) has the molecular formula C14H23BN2O4 and a molecular weight of 294.16 g/mol. Its IUPAC name is N-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid
PubChem CID69097575
Molecular FormulaC14H23BN2O4
Molecular Weight294.16 g/mol
Exact Mass294.18
IUPAC NameN-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid
SMILESCB(O)NCCC(O)c1cccc(OCCCC(N)=O)c1
InChIInChI=1S/C14H23BN2O4/c1-15(20)17-8-7-13(18)11-4-2-5-12(10-11)21-9-3-6-14(16)19/h2,4-5,10,13,17-18,20H,3,6-9H2,1H3,(H2,16,19)
InChIKeyONDWDOYAXXXXHB-UHFFFAOYSA-N
XLogP0.45
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 50.45
H-Bond Donors ≤ 54
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

N-[3-hydroxy-3-[3-(4-hydroxybutoxy)phenyl]propyl]-methylboronamidic acid
CID 58027551
CID 71018487
CID 71018487
CID 174604902
CID 174604902
3-amino-1-(3-octoxyphenyl)propan-1-ol
CID 130373075
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine
CID 143786000
4-(3-propan-2-ylphenoxy)butanoyl chloride
CID 82041570
methyl 4-[3-(1-aminoethyl)phenoxy]butanoate
CID 60879024
4-(3-ethylphenoxy)butanamide
CID 82040637
3-amino-1-(3-ethoxyphenyl)propan-1-ol
CID 79135598
4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide
CID 78953849
1-(3-ethoxyphenyl)pentan-1-ol
CID 22486926

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid?
The IUPAC name of N-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid (CID 69097575) is N-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid.
What is the SMILES notation for N-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid?
The canonical SMILES for N-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid is CB(O)NCCC(O)c1cccc(OCCCC(N)=O)c1.
What is the InChIKey of N-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid?
The InChIKey is ONDWDOYAXXXXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4/c1-15(20)17-8-7-13(18)11-4-2-5-12(10-11)21-9-3-6-14(16)19/h2,4-5,10,13,17-18,20H,3,6-9H2,1H3,(H2,16,19).
What are the key properties of N-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid?
N-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid has a molecular weight of 294.16 g/mol, XLogP of 0.45, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid is sourced from PubChem (CID 69097575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).