3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine

C20H29BN2O2 — CID 156647461

IUPAC3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
SMILESCCCCCc1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2nc1N
InChIInChI=1S/C20H29BN2O2/c1-6-7-8-9-15-12-14-10-11-16(13-17(14)23-18(15)22)21-24-19(2,3)20(4,5)25-21/h10-13H,6-9H2,1-5H3,(H2,22,23)
InChIKeyNKLPYPOLDPSVQI-UHFFFAOYSA-N
MW340.28 g/mol
LogP3.85
Rot. Bonds5

About 3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine

3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine (PubChem CID 156647461) has the molecular formula C20H29BN2O2 and a molecular weight of 340.28 g/mol. Its IUPAC name is 3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine.

Molecular Properties

Compound Name3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
PubChem CID156647461
Molecular FormulaC20H29BN2O2
Molecular Weight340.28 g/mol
Exact Mass340.23
IUPAC Name3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
SMILESCCCCCc1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2nc1N
InChIInChI=1S/C20H29BN2O2/c1-6-7-8-9-15-12-14-10-11-16(13-17(14)23-18(15)22)21-24-19(2,3)20(4,5)25-21/h10-13H,6-9H2,1-5H3,(H2,22,23)
InChIKeyNKLPYPOLDPSVQI-UHFFFAOYSA-N
XLogP3.85
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 53.85
H-Bond Donors ≤ 51
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 3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The IUPAC name of 3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine (CID 156647461) is 3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine.
What is the SMILES notation for 3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The canonical SMILES for 3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine is CCCCCc1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2nc1N.
What is the InChIKey of 3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The InChIKey is NKLPYPOLDPSVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BN2O2/c1-6-7-8-9-15-12-14-10-11-16(13-17(14)23-18(15)22)21-24-19(2,3)20(4,5)25-21/h10-13H,6-9H2,1-5H3,(H2,22,23).
What are the key properties of 3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine has a molecular weight of 340.28 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine is sourced from PubChem (CID 156647461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).