1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol

C14H22BrNO2 — CID 83133948

IUPAC1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C14H22BrNO2/c1-4-7-16-9-14(3,17)10-18-12-5-6-13(15)11(2)8-12/h5-6,8,16-17H,4,7,9-10H2,1-3H3
InChIKeyBEBYGZCZGKUNCU-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.89
Rot. Bonds7

About 1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol

1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol (PubChem CID 83133948) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
PubChem CID83133948
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C14H22BrNO2/c1-4-7-16-9-14(3,17)10-18-12-5-6-13(15)11(2)8-12/h5-6,8,16-17H,4,7,9-10H2,1-3H3
InChIKeyBEBYGZCZGKUNCU-UHFFFAOYSA-N
XLogP2.89
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol
CID 66335780
1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66335329
2-methyl-1-(4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol
CID 66334410
1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 107657502
1-(ethylamino)-2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 66335781
1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66334434
1-(2-tert-butyl-4-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66336391
1-(4-chloro-3,5-dimethylphenoxy)-3-(ethylamino)-2-methylpropan-2-ol
CID 66336408
1-(5-bromo-2-methylphenoxy)-3-(ethylamino)-2-methylpropan-2-ol
CID 107283637
N-[[5-[(4-bromo-3-methylphenoxy)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107559225
N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 83138173
1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol
CID 114492224

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol (CID 83133948) is 1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol is CCCNCC(C)(O)COc1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The InChIKey is BEBYGZCZGKUNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-7-16-9-14(3,17)10-18-12-5-6-13(15)11(2)8-12/h5-6,8,16-17H,4,7,9-10H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol?
1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol has a molecular weight of 316.24 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol is sourced from PubChem (CID 83133948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).