3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine

C17H22BrN3 — CID 106949103

IUPAC3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine
SMILESNc1ccc(NCCC2CCCCC2)c2ncc(Br)cc12
InChIInChI=1S/C17H22BrN3/c18-13-10-14-15(19)6-7-16(17(14)21-11-13)20-9-8-12-4-2-1-3-5-12/h6-7,10-12,20H,1-5,8-9,19H2
InChIKeyYMRLXCBTVDGMEC-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.96
Rot. Bonds4

About 3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine

3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine (PubChem CID 106949103) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine.

Molecular Properties

Compound Name3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine
PubChem CID106949103
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine
SMILESNc1ccc(NCCC2CCCCC2)c2ncc(Br)cc12
InChIInChI=1S/C17H22BrN3/c18-13-10-14-15(19)6-7-16(17(14)21-11-13)20-9-8-12-4-2-1-3-5-12/h6-7,10-12,20H,1-5,8-9,19H2
InChIKeyYMRLXCBTVDGMEC-UHFFFAOYSA-N
XLogP4.96
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine?
The IUPAC name of 3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine (CID 106949103) is 3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine.
What is the SMILES notation for 3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine?
The canonical SMILES for 3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine is Nc1ccc(NCCC2CCCCC2)c2ncc(Br)cc12.
What is the InChIKey of 3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine?
The InChIKey is YMRLXCBTVDGMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c18-13-10-14-15(19)6-7-16(17(14)21-11-13)20-9-8-12-4-2-1-3-5-12/h6-7,10-12,20H,1-5,8-9,19H2.
What are the key properties of 3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine?
3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine has a molecular weight of 348.29 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine is sourced from PubChem (CID 106949103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).