3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol

C10H12BrCl2NO — CID 104589244

IUPAC3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol
SMILESCC(CO)CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C10H12BrCl2NO/c1-6(5-15)4-14-8-3-2-7(11)9(12)10(8)13/h2-3,6,14-15H,4-5H2,1H3
InChIKeyKBMSPYDVFKEBEH-UHFFFAOYSA-N
MW313.02 g/mol
LogP3.80
Rot. Bonds4

About 3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol

3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol (PubChem CID 104589244) has the molecular formula C10H12BrCl2NO and a molecular weight of 313.02 g/mol. Its IUPAC name is 3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol
PubChem CID104589244
Molecular FormulaC10H12BrCl2NO
Molecular Weight313.02 g/mol
Exact Mass310.95
IUPAC Name3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol
SMILESCC(CO)CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C10H12BrCl2NO/c1-6(5-15)4-14-8-3-2-7(11)9(12)10(8)13/h2-3,6,14-15H,4-5H2,1H3
InChIKeyKBMSPYDVFKEBEH-UHFFFAOYSA-N
XLogP3.80
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.02
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol
CID 168596172
2-amino-3-(4-bromo-2,3-dichloroanilino)propanamide
CID 107791301
3-(4-bromo-2,3-dichloroanilino)butan-2-ol
CID 107788804
1-(4-bromo-2,3-dichloroanilino)-2-methylpropan-2-ol
CID 107788903
3-(2-bromo-5-methoxyanilino)-2-methylpropan-1-ol
CID 115872019
3-[(3-bromo-4-pyridinyl)amino]-2-methylpropan-1-ol
CID 104777110
1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 107788923
3-(2,4-dimethylanilino)-2-methylpropan-1-ol
CID 115871838
N-(4-bromo-2,3-dichlorophenyl)-2-methyl-3-(methylamino)propanamide
CID 114001833
4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 107788842
4-bromo-2,3-dichloro-N-pentan-2-ylaniline
CID 107787687
1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol
CID 168638658

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol?
The IUPAC name of 3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol (CID 104589244) is 3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol?
The canonical SMILES for 3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol is CC(CO)CNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol?
The InChIKey is KBMSPYDVFKEBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl2NO/c1-6(5-15)4-14-8-3-2-7(11)9(12)10(8)13/h2-3,6,14-15H,4-5H2,1H3.
What are the key properties of 3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol?
3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol has a molecular weight of 313.02 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol is sourced from PubChem (CID 104589244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).