1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol

C13H20BrNO2 — CID 66335329

IUPAC1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)COc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-3-7-15-9-13(2,16)10-17-12-6-4-5-11(14)8-12/h4-6,8,15-16H,3,7,9-10H2,1-2H3
InChIKeyXCEVQIBAKXMMPO-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.58
Rot. Bonds7

About 1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol

1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol (PubChem CID 66335329) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol
PubChem CID66335329
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)COc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-3-7-15-9-13(2,16)10-17-12-6-4-5-11(14)8-12/h4-6,8,15-16H,3,7,9-10H2,1-2H3
InChIKeyXCEVQIBAKXMMPO-UHFFFAOYSA-N
XLogP2.58
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.58
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

1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 83133948
2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine
CID 63509767
2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol
CID 66335780
2-methyl-1-(4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol
CID 66334410
1-(3-bromophenoxy)-2,3-dimethylbutan-2-ol
CID 114447732
1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 107657502
1-(5-bromo-2-methylphenoxy)-3-(ethylamino)-2-methylpropan-2-ol
CID 107283637
1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861
2-methyl-1-(propylamino)-3-quinolin-8-yloxypropan-2-ol
CID 66335947
2-methyl-1-(propylamino)-3-quinolin-5-yloxypropan-2-ol
CID 103044573
1-(2-tert-butyl-4-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66336391
1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66334434

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol (CID 66335329) is 1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol is CCCNCC(C)(O)COc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The InChIKey is XCEVQIBAKXMMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-3-7-15-9-13(2,16)10-17-12-6-4-5-11(14)8-12/h4-6,8,15-16H,3,7,9-10H2,1-2H3.
What are the key properties of 1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol?
1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol has a molecular weight of 302.21 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol is sourced from PubChem (CID 66335329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).