1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol

C12H12Cl2N2O — CID 168640532

IUPAC1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol
SMILESOC(CCl)CNc1cccc2ncc(Cl)cc12
InChIInChI=1S/C12H12Cl2N2O/c13-5-9(17)7-16-12-3-1-2-11-10(12)4-8(14)6-15-11/h1-4,6,9,16-17H,5,7H2
InChIKeyBFCDRTDIKCZBQH-UHFFFAOYSA-N
MW271.15 g/mol
LogP2.90
Rot. Bonds4

About 1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol

1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol (PubChem CID 168640532) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol
PubChem CID168640532
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol
SMILESOC(CCl)CNc1cccc2ncc(Cl)cc12
InChIInChI=1S/C12H12Cl2N2O/c13-5-9(17)7-16-12-3-1-2-11-10(12)4-8(14)6-15-11/h1-4,6,9,16-17H,5,7H2
InChIKeyBFCDRTDIKCZBQH-UHFFFAOYSA-N
XLogP2.90
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol?
The IUPAC name of 1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol (CID 168640532) is 1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol is OC(CCl)CNc1cccc2ncc(Cl)cc12.
What is the InChIKey of 1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol?
The InChIKey is BFCDRTDIKCZBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c13-5-9(17)7-16-12-3-1-2-11-10(12)4-8(14)6-15-11/h1-4,6,9,16-17H,5,7H2.
What are the key properties of 1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol?
1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol has a molecular weight of 271.15 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(3-chloroquinolin-5-yl)amino]propan-2-ol is sourced from PubChem (CID 168640532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).