3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol

C13H19BrClNO — CID 82781129

IUPAC3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol
SMILESCCCC(CN)C(C)(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO/c1-3-4-9(8-16)13(2,17)11-6-5-10(14)7-12(11)15/h5-7,9,17H,3-4,8,16H2,1-2H3
InChIKeyJZTMBMZHTIPWBT-UHFFFAOYSA-N
MW320.66 g/mol
LogP3.68
Rot. Bonds5

About 3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol

3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol (PubChem CID 82781129) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is 3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol.

Molecular Properties

Compound Name3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol
PubChem CID82781129
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC Name3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol
SMILESCCCC(CN)C(C)(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO/c1-3-4-9(8-16)13(2,17)11-6-5-10(14)7-12(11)15/h5-7,9,17H,3-4,8,16H2,1-2H3
InChIKeyJZTMBMZHTIPWBT-UHFFFAOYSA-N
XLogP3.68
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile
CID 82781123
2-(4-bromo-2-chlorophenyl)-3-methylpentan-2-ol
CID 82779190
ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 82780485
2-(4-bromo-2-chlorophenyl)propan-2-ol
CID 58764285
2-(4-bromo-2-chlorophenyl)-6-methylheptan-2-ol
CID 83157267
2-(4-bromo-2-chlorophenyl)nonan-2-amine
CID 82779733
2-(4-bromo-2-chlorophenyl)-1-methoxypropan-2-ol
CID 82779920
4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexan-1-ol
CID 82781421
1-[1-(aminomethyl)cyclooctyl]-1-(4-bromo-2-chlorophenyl)ethanol
CID 82775957
2-(4-bromo-2-chlorophenyl)-1-(tert-butylamino)propan-2-ol
CID 82780730
2-(4-bromo-2-chlorophenyl)-2-(ethylamino)propanamide
CID 82773747
1-(4-bromo-2-chlorophenyl)-1-(4-bromo-1-propylpyrazol-5-yl)ethanol
CID 114637925

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol?
The IUPAC name of 3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol (CID 82781129) is 3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol.
What is the SMILES notation for 3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol?
The canonical SMILES for 3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol is CCCC(CN)C(C)(O)c1ccc(Br)cc1Cl.
What is the InChIKey of 3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol?
The InChIKey is JZTMBMZHTIPWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO/c1-3-4-9(8-16)13(2,17)11-6-5-10(14)7-12(11)15/h5-7,9,17H,3-4,8,16H2,1-2H3.
What are the key properties of 3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol?
3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol has a molecular weight of 320.66 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol is sourced from PubChem (CID 82781129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).