1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol

C13H18BrCl2NO2 — CID 107657502

IUPAC1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H18BrCl2NO2/c1-3-4-17-7-13(2,18)8-19-12-6-10(15)9(14)5-11(12)16/h5-6,17-18H,3-4,7-8H2,1-2H3
InChIKeyHDHMQPWVNUAQEG-UHFFFAOYSA-N
MW371.10 g/mol
LogP3.89
Rot. Bonds7

About 1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol

1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol (PubChem CID 107657502) has the molecular formula C13H18BrCl2NO2 and a molecular weight of 371.10 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol
PubChem CID107657502
Molecular FormulaC13H18BrCl2NO2
Molecular Weight371.10 g/mol
Exact Mass368.99
IUPAC Name1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H18BrCl2NO2/c1-3-4-17-7-13(2,18)8-19-12-6-10(15)9(14)5-11(12)16/h5-6,17-18H,3-4,7-8H2,1-2H3
InChIKeyHDHMQPWVNUAQEG-UHFFFAOYSA-N
XLogP3.89
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.10
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-fluorophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66335048
methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate
CID 107654935
1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66334434
1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 83133948
1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66335329
1-(2-tert-butyl-4-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66336391
1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 114491891
2-methyl-1-(propylamino)-3-quinolin-8-yloxypropan-2-ol
CID 66335947
N-[[5-[(4-bromo-2,5-dichlorophenoxy)methyl]furan-2-yl]methyl]propan-1-amine
CID 107661111
2-methyl-1-(4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol
CID 66334410
2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine
CID 107659689
1-(5-bromo-2-methylphenoxy)-3-(ethylamino)-2-methylpropan-2-ol
CID 107283637

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol (CID 107657502) is 1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol is CCCNCC(C)(O)COc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The InChIKey is HDHMQPWVNUAQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrCl2NO2/c1-3-4-17-7-13(2,18)8-19-12-6-10(15)9(14)5-11(12)16/h5-6,17-18H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol?
1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol has a molecular weight of 371.10 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol is sourced from PubChem (CID 107657502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).