4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol

C15H24BrNO — CID 83921957

IUPAC4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol
SMILESCCCC(N)C(O)CCc1cc(C)c(C)cc1Br
InChIInChI=1S/C15H24BrNO/c1-4-5-14(17)15(18)7-6-12-8-10(2)11(3)9-13(12)16/h8-9,14-15,18H,4-7,17H2,1-3H3
InChIKeyKXBXDSZVHSKGDV-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.49
Rot. Bonds6

About 4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol

4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol (PubChem CID 83921957) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol.

Molecular Properties

Compound Name4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol
PubChem CID83921957
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol
SMILESCCCC(N)C(O)CCc1cc(C)c(C)cc1Br
InChIInChI=1S/C15H24BrNO/c1-4-5-14(17)15(18)7-6-12-8-10(2)11(3)9-13(12)16/h8-9,14-15,18H,4-7,17H2,1-3H3
InChIKeyKXBXDSZVHSKGDV-UHFFFAOYSA-N
XLogP3.49
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-bromo-4,5-dimethylphenyl)pentan-2-amine
CID 83921907
4-amino-1-(5-chloro-2,4-dimethoxyphenyl)heptan-3-ol
CID 83943375
4-amino-1-(2,4-dichlorophenyl)heptan-3-ol
CID 83928392
4-amino-1-(4-methoxy-2,6-dimethylphenyl)heptan-3-ol
CID 83940153
4-amino-1-(2-chlorophenyl)heptan-3-ol
CID 83924269
1-bromo-4,5-dimethyl-2-pentylbenzene
CID 123510060
4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol
CID 83929212
4-amino-1-(3-tert-butyl-2-methoxy-5-methylphenyl)heptan-3-ol
CID 83943004
4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol
CID 83940028
1-(2-bromo-4,5-dimethylphenyl)butan-1-ol
CID 83988264
1-bromo-2-ethyl-4,5-dimethylbenzene
CID 90213759
dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate
CID 58783424

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol?
The IUPAC name of 4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol (CID 83921957) is 4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol.
What is the SMILES notation for 4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol?
The canonical SMILES for 4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol is CCCC(N)C(O)CCc1cc(C)c(C)cc1Br.
What is the InChIKey of 4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol?
The InChIKey is KXBXDSZVHSKGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-4-5-14(17)15(18)7-6-12-8-10(2)11(3)9-13(12)16/h8-9,14-15,18H,4-7,17H2,1-3H3.
What are the key properties of 4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol?
4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol has a molecular weight of 314.27 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol is sourced from PubChem (CID 83921957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).