(2-amino-5-butoxyphenyl)boronic acid

C10H16BNO3 — CID 68784035

IUPAC(2-amino-5-butoxyphenyl)boronic acid
SMILESCCCCOc1ccc(N)c(B(O)O)c1
InChIInChI=1S/C10H16BNO3/c1-2-3-6-15-8-4-5-10(12)9(7-8)11(13)14/h4-5,7,13-14H,2-3,6,12H2,1H3
InChIKeyZEAUUIYWAOJCRY-UHFFFAOYSA-N
MW209.05 g/mol
LogP0.13
Rot. Bonds5

About (2-amino-5-butoxyphenyl)boronic acid

(2-amino-5-butoxyphenyl)boronic acid (PubChem CID 68784035) has the molecular formula C10H16BNO3 and a molecular weight of 209.05 g/mol. Its IUPAC name is (2-amino-5-butoxyphenyl)boronic acid.

Molecular Properties

Compound Name(2-amino-5-butoxyphenyl)boronic acid
PubChem CID68784035
Molecular FormulaC10H16BNO3
Molecular Weight209.05 g/mol
Exact Mass209.12
IUPAC Name(2-amino-5-butoxyphenyl)boronic acid
SMILESCCCCOc1ccc(N)c(B(O)O)c1
InChIInChI=1S/C10H16BNO3/c1-2-3-6-15-8-4-5-10(12)9(7-8)11(13)14/h4-5,7,13-14H,2-3,6,12H2,1H3
InChIKeyZEAUUIYWAOJCRY-UHFFFAOYSA-N
XLogP0.13
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.05
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-heptoxybenzene-1,2-diamine
CID 54795786
2-amino-5-heptoxybenzoic acid
CID 54888058
2-methyl-4-nonoxyaniline
CID 43128997
(2-fluoro-4-nonoxyphenyl)boronic acid
CID 23005431
2-ethoxy-4-pentoxyaniline
CID 63678215
2-amino-5-propoxybenzoic acid
CID 12719187
4-octoxy-2-propoxyaniline
CID 63676334
(5-methoxy-2-pentoxyphenyl)boronic acid
CID 104706038
2-amino-5-(2-butoxyethoxy)benzamide
CID 61307409
1,3,5-tributoxybenzene
CID 15933337
(3-hexoxyphenyl)boronic acid
CID 43145336
2-methoxy-5-octoxyaniline
CID 103201140

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-butoxyphenyl)boronic acid?
The IUPAC name of (2-amino-5-butoxyphenyl)boronic acid (CID 68784035) is (2-amino-5-butoxyphenyl)boronic acid.
What is the SMILES notation for (2-amino-5-butoxyphenyl)boronic acid?
The canonical SMILES for (2-amino-5-butoxyphenyl)boronic acid is CCCCOc1ccc(N)c(B(O)O)c1.
What is the InChIKey of (2-amino-5-butoxyphenyl)boronic acid?
The InChIKey is ZEAUUIYWAOJCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BNO3/c1-2-3-6-15-8-4-5-10(12)9(7-8)11(13)14/h4-5,7,13-14H,2-3,6,12H2,1H3.
What are the key properties of (2-amino-5-butoxyphenyl)boronic acid?
(2-amino-5-butoxyphenyl)boronic acid has a molecular weight of 209.05 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-butoxyphenyl)boronic acid is sourced from PubChem (CID 68784035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).