3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine

C10H12BrCl2NO — CID 107659698

IUPAC3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine
SMILESCC(CN)COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C10H12BrCl2NO/c1-6(4-14)5-15-10-3-8(12)7(11)2-9(10)13/h2-3,6H,4-5,14H2,1H3
InChIKeyXITXMYBLXMMOIP-UHFFFAOYSA-N
MW313.02 g/mol
LogP3.73
Rot. Bonds4

About 3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine

3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine (PubChem CID 107659698) has the molecular formula C10H12BrCl2NO and a molecular weight of 313.02 g/mol. Its IUPAC name is 3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine
PubChem CID107659698
Molecular FormulaC10H12BrCl2NO
Molecular Weight313.02 g/mol
Exact Mass310.95
IUPAC Name3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine
SMILESCC(CN)COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C10H12BrCl2NO/c1-6(4-14)5-15-10-3-8(12)7(11)2-9(10)13/h2-3,6H,4-5,14H2,1H3
InChIKeyXITXMYBLXMMOIP-UHFFFAOYSA-N
XLogP3.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.02
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropan-1-amine
CID 79403989
3-(2-bromo-4-fluorophenoxy)-2-methylpropan-1-amine
CID 43531039
3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine
CID 107656499
5-(4-bromo-2,5-dichlorophenoxy)pentan-1-amine
CID 107656497
1-bromo-2,5-dichloro-4-propan-2-yloxybenzene
CID 97057561
1-bromo-2,5-dichloro-4-(4-chlorobutoxy)benzene
CID 107657601
5-(4-bromo-2,5-dichlorophenoxy)-N-propan-2-ylpentan-1-amine
CID 107661011
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline
CID 107656068
[3-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methanamine
CID 107656486
1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene
CID 107657621
3-(4-bromo-2,5-dichlorophenoxy)butan-2-ol
CID 106704198
(2R)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine
CID 44593042

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine?
The IUPAC name of 3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine (CID 107659698) is 3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine.
What is the SMILES notation for 3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine?
The canonical SMILES for 3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine is CC(CN)COc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine?
The InChIKey is XITXMYBLXMMOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl2NO/c1-6(4-14)5-15-10-3-8(12)7(11)2-9(10)13/h2-3,6H,4-5,14H2,1H3.
What are the key properties of 3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine?
3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine has a molecular weight of 313.02 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine is sourced from PubChem (CID 107659698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).