1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol

C17H20BrNO2 — CID 60897286

IUPAC1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OCC(O)CNc2ccc(Br)cc2C)c1
InChIInChI=1S/C17H20BrNO2/c1-12-4-3-5-16(8-12)21-11-15(20)10-19-17-7-6-14(18)9-13(17)2/h3-9,15,19-20H,10-11H2,1-2H3
InChIKeyYOJRTRMVHFBMND-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.92
Rot. Bonds6

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

1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol (PubChem CID 60897286) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol
PubChem CID60897286
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OCC(O)CNc2ccc(Br)cc2C)c1
InChIInChI=1S/C17H20BrNO2/c1-12-4-3-5-16(8-12)21-11-15(20)10-19-17-7-6-14(18)9-13(17)2/h3-9,15,19-20H,10-11H2,1-2H3
InChIKeyYOJRTRMVHFBMND-UHFFFAOYSA-N
XLogP3.92
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-chloroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 63492124
1-(2-chloro-4-methylanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60900392
1-(3-bromoanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60898164
1-(5-bromo-2-methylanilino)-3-phenoxypropan-2-ol
CID 60910317
1-(2-bromo-5-chloroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 81280088
1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 107635972
1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol
CID 107644730
1-(4-fluoro-2-iodoanilino)-3-(3-methylphenoxy)propan-2-ol
CID 79759481
1-(2-bromo-4-chloroanilino)-3-(3-bromophenoxy)propan-2-ol
CID 81268684
1-(3-methylphenoxy)butan-2-ol
CID 13089920
1-(3-bromophenoxy)-3-(2-ethylanilino)propan-2-ol
CID 60900116
1-(3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 4728846

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol (CID 60897286) is 1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol is Cc1cccc(OCC(O)CNc2ccc(Br)cc2C)c1.
What is the InChIKey of 1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol?
The InChIKey is YOJRTRMVHFBMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-12-4-3-5-16(8-12)21-11-15(20)10-19-17-7-6-14(18)9-13(17)2/h3-9,15,19-20H,10-11H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol?
1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 350.26 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 60897286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).