3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol

C12H17BrClNO — CID 114493426

IUPAC3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccc(Cl)cc1Br
InChIInChI=1S/C12H17BrClNO/c1-3-12(16,4-2)8-15-11-6-5-9(14)7-10(11)13/h5-7,15-16H,3-4,8H2,1-2H3
InChIKeyXWDCBFKBYXOIDL-UHFFFAOYSA-N
MW306.63 g/mol
LogP4.07
Rot. Bonds5

About 3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol

3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol (PubChem CID 114493426) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol
PubChem CID114493426
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccc(Cl)cc1Br
InChIInChI=1S/C12H17BrClNO/c1-3-12(16,4-2)8-15-11-6-5-9(14)7-10(11)13/h5-7,15-16H,3-4,8H2,1-2H3
InChIKeyXWDCBFKBYXOIDL-UHFFFAOYSA-N
XLogP4.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(2-bromo-4-chloroanilino)methyl]pentan-3-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 3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol?
The IUPAC name of 3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol (CID 114493426) is 3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol is CCC(O)(CC)CNc1ccc(Cl)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol?
The InChIKey is XWDCBFKBYXOIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-3-12(16,4-2)8-15-11-6-5-9(14)7-10(11)13/h5-7,15-16H,3-4,8H2,1-2H3.
What are the key properties of 3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol?
3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol has a molecular weight of 306.63 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol is sourced from PubChem (CID 114493426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).