1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol

C19H17BrClNO2 — CID 168637383

IUPAC1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1-c1cccc(Br)c1NCC(O)CCl
InChIInChI=1S/C19H17BrClNO2/c20-16-7-3-6-15(19(16)22-11-13(23)10-21)18-14-5-2-1-4-12(14)8-9-17(18)24/h1-9,13,22-24H,10-11H2
InChIKeyCGLXIGPVZWRLNA-UHFFFAOYSA-N
MW406.71 g/mol
LogP4.99
Rot. Bonds5

About 1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol

1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol (PubChem CID 168637383) has the molecular formula C19H17BrClNO2 and a molecular weight of 406.71 g/mol. Its IUPAC name is 1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol
PubChem CID168637383
Molecular FormulaC19H17BrClNO2
Molecular Weight406.71 g/mol
Exact Mass405.01
IUPAC Name1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1-c1cccc(Br)c1NCC(O)CCl
InChIInChI=1S/C19H17BrClNO2/c20-16-7-3-6-15(19(16)22-11-13(23)10-21)18-14-5-2-1-4-12(14)8-9-17(18)24/h1-9,13,22-24H,10-11H2
InChIKeyCGLXIGPVZWRLNA-UHFFFAOYSA-N
XLogP4.99
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.71
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol?
The IUPAC name of 1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol (CID 168637383) is 1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol.
What is the SMILES notation for 1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol?
The canonical SMILES for 1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol is Oc1ccc2ccccc2c1-c1cccc(Br)c1NCC(O)CCl.
What is the InChIKey of 1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol?
The InChIKey is CGLXIGPVZWRLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClNO2/c20-16-7-3-6-15(19(16)22-11-13(23)10-21)18-14-5-2-1-4-12(14)8-9-17(18)24/h1-9,13,22-24H,10-11H2.
What are the key properties of 1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol?
1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol has a molecular weight of 406.71 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol is sourced from PubChem (CID 168637383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).