(1-amino-4-chlorobutyl)boronic acid

C4H11BClNO2 — CID 10419362

IUPAC(1-amino-4-chlorobutyl)boronic acid
SMILESNC(CCCCl)B(O)O
InChIInChI=1S/C4H11BClNO2/c6-3-1-2-4(7)5(8)9/h4,8-9H,1-3,7H2
InChIKeyIGOIRFBJLZKOJU-UHFFFAOYSA-N
MW151.40 g/mol
LogP-0.66
Rot. Bonds4

About (1-amino-4-chlorobutyl)boronic acid

(1-amino-4-chlorobutyl)boronic acid (PubChem CID 10419362) has the molecular formula C4H11BClNO2 and a molecular weight of 151.40 g/mol. Its IUPAC name is (1-amino-4-chlorobutyl)boronic acid.

Molecular Properties

Compound Name(1-amino-4-chlorobutyl)boronic acid
PubChem CID10419362
Molecular FormulaC4H11BClNO2
Molecular Weight151.40 g/mol
Exact Mass151.06
IUPAC Name(1-amino-4-chlorobutyl)boronic acid
SMILESNC(CCCCl)B(O)O
InChIInChI=1S/C4H11BClNO2/c6-3-1-2-4(7)5(8)9/h4,8-9H,1-3,7H2
InChIKeyIGOIRFBJLZKOJU-UHFFFAOYSA-N
XLogP-0.66
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.40
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-amino-4-chlorobutyl)boronic acid?
The IUPAC name of (1-amino-4-chlorobutyl)boronic acid (CID 10419362) is (1-amino-4-chlorobutyl)boronic acid.
What is the SMILES notation for (1-amino-4-chlorobutyl)boronic acid?
The canonical SMILES for (1-amino-4-chlorobutyl)boronic acid is NC(CCCCl)B(O)O.
What is the InChIKey of (1-amino-4-chlorobutyl)boronic acid?
The InChIKey is IGOIRFBJLZKOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11BClNO2/c6-3-1-2-4(7)5(8)9/h4,8-9H,1-3,7H2.
What are the key properties of (1-amino-4-chlorobutyl)boronic acid?
(1-amino-4-chlorobutyl)boronic acid has a molecular weight of 151.40 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-4-chlorobutyl)boronic acid is sourced from PubChem (CID 10419362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).