3-[(2,4-dibromoanilino)methyl]pentan-3-ol

C12H17Br2NO — CID 114492916

IUPAC3-[(2,4-dibromoanilino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccc(Br)cc1Br
InChIInChI=1S/C12H17Br2NO/c1-3-12(16,4-2)8-15-11-6-5-9(13)7-10(11)14/h5-7,15-16H,3-4,8H2,1-2H3
InChIKeyCPLVQWLKNCTGGH-UHFFFAOYSA-N
MW351.08 g/mol
LogP4.17
Rot. Bonds5

About 3-[(2,4-dibromoanilino)methyl]pentan-3-ol

3-[(2,4-dibromoanilino)methyl]pentan-3-ol (PubChem CID 114492916) has the molecular formula C12H17Br2NO and a molecular weight of 351.08 g/mol. Its IUPAC name is 3-[(2,4-dibromoanilino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(2,4-dibromoanilino)methyl]pentan-3-ol
PubChem CID114492916
Molecular FormulaC12H17Br2NO
Molecular Weight351.08 g/mol
Exact Mass348.97
IUPAC Name3-[(2,4-dibromoanilino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccc(Br)cc1Br
InChIInChI=1S/C12H17Br2NO/c1-3-12(16,4-2)8-15-11-6-5-9(13)7-10(11)14/h5-7,15-16H,3-4,8H2,1-2H3
InChIKeyCPLVQWLKNCTGGH-UHFFFAOYSA-N
XLogP4.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.08
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol
CID 114493426
3-[(4-bromo-2-chloroanilino)methyl]pentan-3-ol
CID 114492781
2,4-dibromo-N-(2-methylbutyl)aniline
CID 43683023
2-(2,4-dibromoanilino)acetonitrile
CID 61473879
2,4-dibromo-N-(3-methylbut-2-enyl)aniline
CID 107899791
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
CID 65102697
4-bromo-2-chloro-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
CID 65110641
3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile
CID 103865892
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]pentan-3-ol
CID 114493143
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol
CID 114493437

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dibromoanilino)methyl]pentan-3-ol?
The IUPAC name of 3-[(2,4-dibromoanilino)methyl]pentan-3-ol (CID 114492916) is 3-[(2,4-dibromoanilino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(2,4-dibromoanilino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(2,4-dibromoanilino)methyl]pentan-3-ol is CCC(O)(CC)CNc1ccc(Br)cc1Br.
What is the InChIKey of 3-[(2,4-dibromoanilino)methyl]pentan-3-ol?
The InChIKey is CPLVQWLKNCTGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO/c1-3-12(16,4-2)8-15-11-6-5-9(13)7-10(11)14/h5-7,15-16H,3-4,8H2,1-2H3.
What are the key properties of 3-[(2,4-dibromoanilino)methyl]pentan-3-ol?
3-[(2,4-dibromoanilino)methyl]pentan-3-ol has a molecular weight of 351.08 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dibromoanilino)methyl]pentan-3-ol is sourced from PubChem (CID 114492916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).