3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol

C14H22BrNO — CID 114493437

IUPAC3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1c(C)cc(C)cc1Br
InChIInChI=1S/C14H22BrNO/c1-5-14(17,6-2)9-16-13-11(4)7-10(3)8-12(13)15/h7-8,16-17H,5-6,9H2,1-4H3
InChIKeyGSSISFIXUBLIDJ-UHFFFAOYSA-N
MW300.24 g/mol
LogP4.03
Rot. Bonds5

About 3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol

3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol (PubChem CID 114493437) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol
PubChem CID114493437
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1c(C)cc(C)cc1Br
InChIInChI=1S/C14H22BrNO/c1-5-14(17,6-2)9-16-13-11(4)7-10(3)8-12(13)15/h7-8,16-17H,5-6,9H2,1-4H3
InChIKeyGSSISFIXUBLIDJ-UHFFFAOYSA-N
XLogP4.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dibromo-N-(2,2-dimethylpropyl)-4-methylaniline
CID 63421879
2-(2-bromo-4,6-dimethylanilino)-N-carbamoylacetamide
CID 81496528
2-bromo-N-(3-methoxy-3-methylbutyl)-4,6-dimethylaniline
CID 103033502
3-[(2,4,6-trichloroanilino)methyl]pentan-3-ol
CID 114492766
3-[(2,4-dibromoanilino)methyl]pentan-3-ol
CID 114492916
2-bromo-N-[(4-bromothiophen-3-yl)methyl]-4,6-dimethylaniline
CID 112739667
4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid
CID 103259284
3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol
CID 114493426
2-bromo-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dimethylaniline
CID 104562698
1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea
CID 116509578
2-(2,4,6-trimethylphenyl)butan-2-ol
CID 91656781
2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol
CID 112607112

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol?
The IUPAC name of 3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol (CID 114493437) is 3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol is CCC(O)(CC)CNc1c(C)cc(C)cc1Br.
What is the InChIKey of 3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol?
The InChIKey is GSSISFIXUBLIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-5-14(17,6-2)9-16-13-11(4)7-10(3)8-12(13)15/h7-8,16-17H,5-6,9H2,1-4H3.
What are the key properties of 3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol?
3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol has a molecular weight of 300.24 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,6-dimethylanilino)methyl]pentan-3-ol is sourced from PubChem (CID 114493437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).