3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol

C12H14BrN3O2 — CID 106949477

IUPAC3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol
SMILESNc1ccc(NCC(O)CO)c2ncc(Br)cc12
InChIInChI=1S/C12H14BrN3O2/c13-7-3-9-10(14)1-2-11(12(9)16-4-7)15-5-8(18)6-17/h1-4,8,15,17-18H,5-6,14H2
InChIKeyHQXHJBCTSACIMZ-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.34
Rot. Bonds4

About 3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol

3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol (PubChem CID 106949477) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol
PubChem CID106949477
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol
SMILESNc1ccc(NCC(O)CO)c2ncc(Br)cc12
InChIInChI=1S/C12H14BrN3O2/c13-7-3-9-10(14)1-2-11(12(9)16-4-7)15-5-8(18)6-17/h1-4,8,15,17-18H,5-6,14H2
InChIKeyHQXHJBCTSACIMZ-UHFFFAOYSA-N
XLogP1.34
TPSA91.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-8-N-(3-methyl-2-propan-2-ylbutyl)quinoline-5,8-diamine
CID 106949703
1-[(5-amino-3-bromoquinolin-8-yl)amino]pentan-3-ol
CID 106949641
4-[(5-amino-3-bromoquinolin-8-yl)amino]-1-methoxybutan-2-ol
CID 106243456
3-bromo-8-N-pentylquinoline-5,8-diamine
CID 106948914
2-[(5-amino-3-bromoquinolin-8-yl)amino]-N-cyclopropylacetamide
CID 106949064
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
3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine
CID 106949103
3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine
CID 106949382
3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine
CID 106949268
3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine
CID 106036709
3-bromo-8-N-pentan-2-ylquinoline-5,8-diamine
CID 106948910

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol (CID 106949477) is 3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol is Nc1ccc(NCC(O)CO)c2ncc(Br)cc12.
What is the InChIKey of 3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol?
The InChIKey is HQXHJBCTSACIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c13-7-3-9-10(14)1-2-11(12(9)16-4-7)15-5-8(18)6-17/h1-4,8,15,17-18H,5-6,14H2.
What are the key properties of 3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol?
3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol has a molecular weight of 312.17 g/mol, XLogP of 1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol is sourced from PubChem (CID 106949477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).