3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol

C14H16BrClN2OS — CID 133437196

IUPAC3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNc1ccc2cc(Br)cc(Cl)c2n1
InChIInChI=1S/C14H16BrClN2OS/c15-11-8-10-2-3-13(18-14(10)12(16)9-11)17-4-7-20-6-1-5-19/h2-3,8-9,19H,1,4-7H2,(H,17,18)
InChIKeyIWWPCKRLAGUYDD-UHFFFAOYSA-N
MW375.72 g/mol
LogP4.18
Rot. Bonds7

About 3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 133437196) has the molecular formula C14H16BrClN2OS and a molecular weight of 375.72 g/mol. Its IUPAC name is 3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID133437196
Molecular FormulaC14H16BrClN2OS
Molecular Weight375.72 g/mol
Exact Mass373.99
IUPAC Name3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNc1ccc2cc(Br)cc(Cl)c2n1
InChIInChI=1S/C14H16BrClN2OS/c15-11-8-10-2-3-13(18-14(10)12(16)9-11)17-4-7-20-6-1-5-19/h2-3,8-9,19H,1,4-7H2,(H,17,18)
InChIKeyIWWPCKRLAGUYDD-UHFFFAOYSA-N
XLogP4.18
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.72
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol
CID 75445295
N-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]acetamide
CID 133436542
N-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethyl]ethanesulfonamide
CID 133437081
1-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]cyclobutan-1-ol
CID 133437290
3-[(6-bromo-8-chloroquinolin-2-yl)amino]butan-1-ol
CID 133436638
3-[2-[(6-fluoro-2-pyridinyl)amino]ethylsulfanyl]propan-1-ol
CID 103702970
3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311324
3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 114172004
3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile
CID 133436312
4-[[(6-bromo-8-chloroquinolin-2-yl)amino]methyl]-N,N-dimethylbenzamide
CID 133436485
6-bromo-8-chloro-N-[(1-methylimidazol-2-yl)methyl]quinolin-2-amine
CID 133437021
3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol
CID 106309116

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol (CID 133437196) is 3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol is OCCCSCCNc1ccc2cc(Br)cc(Cl)c2n1.
What is the InChIKey of 3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is IWWPCKRLAGUYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2OS/c15-11-8-10-2-3-13(18-14(10)12(16)9-11)17-4-7-20-6-1-5-19/h2-3,8-9,19H,1,4-7H2,(H,17,18).
What are the key properties of 3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 375.72 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-bromo-8-chloroquinolin-2-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 133437196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).