3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine

C17H22BrN3 — CID 106007211

IUPAC3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine
SMILESNc1ccc(NCCCC2CCCC2)c2ncc(Br)cc12
InChIInChI=1S/C17H22BrN3/c18-13-10-14-15(19)7-8-16(17(14)21-11-13)20-9-3-6-12-4-1-2-5-12/h7-8,10-12,20H,1-6,9,19H2
InChIKeyXNCNRNFEECJNDQ-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.96
Rot. Bonds5

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

3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine (PubChem CID 106007211) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine.

Molecular Properties

Compound Name3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine
PubChem CID106007211
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine
SMILESNc1ccc(NCCCC2CCCC2)c2ncc(Br)cc12
InChIInChI=1S/C17H22BrN3/c18-13-10-14-15(19)7-8-16(17(14)21-11-13)20-9-3-6-12-4-1-2-5-12/h7-8,10-12,20H,1-6,9,19H2
InChIKeyXNCNRNFEECJNDQ-UHFFFAOYSA-N
XLogP4.96
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine
CID 106949103
3-bromo-8-N-(2-cyclopentyloxyethyl)quinoline-5,8-diamine
CID 106949384
3-bromo-8-N-pentylquinoline-5,8-diamine
CID 106948914
3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine
CID 106036709
3-bromo-8-N-[(2-methylcyclopropyl)methyl]quinoline-5,8-diamine
CID 106949601
6-bromo-4-N-(3-cyclopentylpropyl)quinoline-3,4-diamine
CID 106007171
3-bromo-8-N-(2-methylcyclohexyl)quinoline-5,8-diamine
CID 106948924
2-[(5-amino-3-bromoquinolin-8-yl)amino]-N-cyclopropylacetamide
CID 106949064
4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 106007188
3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine
CID 106949636
1-[(5-amino-3-bromoquinolin-8-yl)amino]pentan-3-ol
CID 106949641
3-bromo-8-N-(3-methyl-2-propan-2-ylbutyl)quinoline-5,8-diamine
CID 106949703

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine?
The IUPAC name of 3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine (CID 106007211) is 3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine.
What is the SMILES notation for 3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine?
The canonical SMILES for 3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine is Nc1ccc(NCCCC2CCCC2)c2ncc(Br)cc12.
What is the InChIKey of 3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine?
The InChIKey is XNCNRNFEECJNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c18-13-10-14-15(19)7-8-16(17(14)21-11-13)20-9-3-6-12-4-1-2-5-12/h7-8,10-12,20H,1-6,9,19H2.
What are the key properties of 3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine?
3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine has a molecular weight of 348.29 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine is sourced from PubChem (CID 106007211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).