3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine

C16H21BrN4 — CID 106949172

IUPAC3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine
SMILESCC(CN1CCCC1)Nc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C16H21BrN4/c1-11(10-21-6-2-3-7-21)20-15-5-4-14(18)13-8-12(17)9-19-16(13)15/h4-5,8-9,11,20H,2-3,6-7,10,18H2,1H3
InChIKeyCKHVFFUCKCUYGF-UHFFFAOYSA-N
MW349.28 g/mol
LogP3.48
Rot. Bonds4

About 3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine

3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine (PubChem CID 106949172) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine.

Molecular Properties

Compound Name3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine
PubChem CID106949172
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine
SMILESCC(CN1CCCC1)Nc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C16H21BrN4/c1-11(10-21-6-2-3-7-21)20-15-5-4-14(18)13-8-12(17)9-19-16(13)15/h4-5,8-9,11,20H,2-3,6-7,10,18H2,1H3
InChIKeyCKHVFFUCKCUYGF-UHFFFAOYSA-N
XLogP3.48
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-8-N-pentan-2-ylquinoline-5,8-diamine
CID 106948910
3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine
CID 106949431
3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide
CID 106949644
3-bromo-8-N-(1-thiophen-2-ylpropan-2-yl)quinoline-5,8-diamine
CID 106949355
3-bromo-8-N-(3-methyl-2-propan-2-ylbutyl)quinoline-5,8-diamine
CID 106949703
2-[(5-amino-3-bromoquinolin-8-yl)amino]-N-ethylpropanamide
CID 106949177
3-bromo-8-N-(1-cyclopropylbutan-2-yl)quinoline-5,8-diamine
CID 106949397
3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine
CID 106949636
3-bromo-8-N-[(2-methylcyclopropyl)methyl]quinoline-5,8-diamine
CID 106949601
6-N-(1-pyrrolidin-1-ylpropan-2-yl)-1H-indazole-5,6-diamine
CID 107489402
2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine
CID 54952869
3-bromo-8-N-(3,5-dimethylphenyl)quinoline-5,8-diamine
CID 106948978

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine?
The IUPAC name of 3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine (CID 106949172) is 3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine.
What is the SMILES notation for 3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine?
The canonical SMILES for 3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine is CC(CN1CCCC1)Nc1ccc(N)c2cc(Br)cnc12.
What is the InChIKey of 3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine?
The InChIKey is CKHVFFUCKCUYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-11(10-21-6-2-3-7-21)20-15-5-4-14(18)13-8-12(17)9-19-16(13)15/h4-5,8-9,11,20H,2-3,6-7,10,18H2,1H3.
What are the key properties of 3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine?
3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine has a molecular weight of 349.28 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine is sourced from PubChem (CID 106949172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).