1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol

C17H20BrNO2 — CID 60897977

IUPAC1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CNc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C17H20BrNO2/c1-12-3-8-17(13(2)9-12)21-11-16(20)10-19-15-6-4-14(18)5-7-15/h3-9,16,19-20H,10-11H2,1-2H3
InChIKeyMXVXXQLTSUWIMB-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.92
Rot. Bonds6

About 1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol

1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol (PubChem CID 60897977) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol
PubChem CID60897977
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CNc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C17H20BrNO2/c1-12-3-8-17(13(2)9-12)21-11-16(20)10-19-15-6-4-14(18)5-7-15/h3-9,16,19-20H,10-11H2,1-2H3
InChIKeyMXVXXQLTSUWIMB-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

Analyze 1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
1-(2,5-dimethylphenoxy)-3-(4-fluoroanilino)propan-2-ol
CID 60898371
1-(4-bromo-2-methylphenoxy)-3-(methylamino)propan-2-ol
CID 63216610
1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 60898344
1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol
CID 112560473
(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 7013004
1-(2,4-dimethylphenoxy)-3-[(1-methylpyrazol-3-yl)amino]propan-2-ol
CID 79778480
1-(4-bromoanilino)-3-naphthalen-1-yloxypropan-2-ol
CID 23884461
1-(4-bromophenoxy)-3-(3-fluoro-5-methylanilino)propan-2-ol
CID 79044447
1-(4-bromoanilino)-3-(4-methylphenyl)propan-2-ol
CID 53486765
3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol
CID 106176538
1-(4-bromophenoxy)-3-(2-fluoro-5-methylanilino)propan-2-ol
CID 60900397

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol (CID 60897977) is 1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol is Cc1ccc(OCC(O)CNc2ccc(Br)cc2)c(C)c1.
What is the InChIKey of 1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol?
The InChIKey is MXVXXQLTSUWIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-12-3-8-17(13(2)9-12)21-11-16(20)10-19-15-6-4-14(18)5-7-15/h3-9,16,19-20H,10-11H2,1-2H3.
What are the key properties of 1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol?
1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)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-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 60897977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).