[5-amino-7-(diethylamino)heptyl]boronic acid

C11H27BN2O2 — CID 88577020

IUPAC[5-amino-7-(diethylamino)heptyl]boronic acid
SMILESCCN(CC)CCC(N)CCCCB(O)O
InChIInChI=1S/C11H27BN2O2/c1-3-14(4-2)10-8-11(13)7-5-6-9-12(15)16/h11,15-16H,3-10,13H2,1-2H3
InChIKeyUUBCVRZWNVURQY-UHFFFAOYSA-N
MW230.16 g/mol
LogP0.69
Rot. Bonds10

About [5-amino-7-(diethylamino)heptyl]boronic acid

[5-amino-7-(diethylamino)heptyl]boronic acid (PubChem CID 88577020) has the molecular formula C11H27BN2O2 and a molecular weight of 230.16 g/mol. Its IUPAC name is [5-amino-7-(diethylamino)heptyl]boronic acid.

Molecular Properties

Compound Name[5-amino-7-(diethylamino)heptyl]boronic acid
PubChem CID88577020
Molecular FormulaC11H27BN2O2
Molecular Weight230.16 g/mol
Exact Mass230.22
IUPAC Name[5-amino-7-(diethylamino)heptyl]boronic acid
SMILESCCN(CC)CCC(N)CCCCB(O)O
InChIInChI=1S/C11H27BN2O2/c1-3-14(4-2)10-8-11(13)7-5-6-9-12(15)16/h11,15-16H,3-10,13H2,1-2H3
InChIKeyUUBCVRZWNVURQY-UHFFFAOYSA-N
XLogP0.69
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.16
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [5-amino-7-(diethylamino)heptyl]boronic acid?
The IUPAC name of [5-amino-7-(diethylamino)heptyl]boronic acid (CID 88577020) is [5-amino-7-(diethylamino)heptyl]boronic acid.
What is the SMILES notation for [5-amino-7-(diethylamino)heptyl]boronic acid?
The canonical SMILES for [5-amino-7-(diethylamino)heptyl]boronic acid is CCN(CC)CCC(N)CCCCB(O)O.
What is the InChIKey of [5-amino-7-(diethylamino)heptyl]boronic acid?
The InChIKey is UUBCVRZWNVURQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27BN2O2/c1-3-14(4-2)10-8-11(13)7-5-6-9-12(15)16/h11,15-16H,3-10,13H2,1-2H3.
What are the key properties of [5-amino-7-(diethylamino)heptyl]boronic acid?
[5-amino-7-(diethylamino)heptyl]boronic acid has a molecular weight of 230.16 g/mol, XLogP of 0.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-7-(diethylamino)heptyl]boronic acid is sourced from PubChem (CID 88577020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).