1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol

C13H20BrNO — CID 83936364

IUPAC1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol
SMILESCCC(CC(O)CN)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrNO/c1-3-10(7-12(16)8-15)11-4-5-13(14)9(2)6-11/h4-6,10,12,16H,3,7-8,15H2,1-2H3
InChIKeyMBQLXPVHWDSYQM-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.96
Rot. Bonds5

About 1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol

1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol (PubChem CID 83936364) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol.

Molecular Properties

Compound Name1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol
PubChem CID83936364
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol
SMILESCCC(CC(O)CN)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrNO/c1-3-10(7-12(16)8-15)11-4-5-13(14)9(2)6-11/h4-6,10,12,16H,3,7-8,15H2,1-2H3
InChIKeyMBQLXPVHWDSYQM-UHFFFAOYSA-N
XLogP2.96
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-4-(4-bromo-3-methylphenyl)pentan-2-ol
CID 81421956
1-amino-4-(3,4-dimethoxyphenyl)hexan-2-ol
CID 83928885
1-amino-4-(4-fluorophenyl)hexan-2-ol
CID 83930990
4-(6-amino-5-hydroxyhexan-3-yl)-2-(hydroxymethyl)phenol
CID 83920884
4-(3,4-dimethylphenyl)hexane-1,2-diol
CID 83927968
1-amino-4-(4-bromo-3-methylphenyl)butan-2-ol
CID 83936347
1-amino-4-(3,5-dichlorophenyl)hexan-2-ol
CID 83924872
1-amino-4-(4-ethylsulfonylphenyl)hexan-2-ol
CID 83927251
4-[[2-amino-1-(4-bromo-3-methylphenyl)ethyl]amino]pentan-2-ol
CID 113376154
1-amino-3-(4-bromo-3-methylanilino)propan-2-ol
CID 82044855
1-amino-4-(2-fluoro-4,5-dimethylphenyl)hexan-2-ol
CID 83931690
2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine
CID 83937341

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol?
The IUPAC name of 1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol (CID 83936364) is 1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol.
What is the SMILES notation for 1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol?
The canonical SMILES for 1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol is CCC(CC(O)CN)c1ccc(Br)c(C)c1.
What is the InChIKey of 1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol?
The InChIKey is MBQLXPVHWDSYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-3-10(7-12(16)8-15)11-4-5-13(14)9(2)6-11/h4-6,10,12,16H,3,7-8,15H2,1-2H3.
What are the key properties of 1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol?
1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol has a molecular weight of 286.21 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(4-bromo-3-methylphenyl)hexan-2-ol is sourced from PubChem (CID 83936364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).