1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol

C17H20BrNO2 — CID 60898344

IUPAC1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CNc2cccc(Br)c2)c1
InChIInChI=1S/C17H20BrNO2/c1-12-6-7-13(2)17(8-12)21-11-16(20)10-19-15-5-3-4-14(18)9-15/h3-9,16,19-20H,10-11H2,1-2H3
InChIKeyWMRZKMJYZVLXCS-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.92
Rot. Bonds6

About 1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol

1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol (PubChem CID 60898344) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol
PubChem CID60898344
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CNc2cccc(Br)c2)c1
InChIInChI=1S/C17H20BrNO2/c1-12-6-7-13(2)17(8-12)21-11-16(20)10-19-15-5-3-4-14(18)9-15/h3-9,16,19-20H,10-11H2,1-2H3
InChIKeyWMRZKMJYZVLXCS-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-(3-bromoanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60898164
1-(2,5-dimethylphenoxy)-3-(4-fluoroanilino)propan-2-ol
CID 60898371
1-(3-bromoanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 60719999
1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol
CID 60897977
1-(3-bromoanilino)-3-propan-2-yloxypropan-2-ol
CID 60898175
1-(3-bromoanilino)-3-(3-ethylphenoxy)propan-2-ol
CID 60898167
(2S)-1-(3-bromoanilino)butan-2-ol
CID 93345591
(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol
CID 101343601
N-(3-bromophenyl)-2-(2,5-dimethylphenoxy)acetamide
CID 17252160
1-(3-bromoanilino)-3-(2-ethoxyethoxy)propan-2-ol
CID 60898341
1-(2,5-dimethylphenoxy)-3-(pyrrol-1-ylamino)propan-2-ol
CID 79100094
1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107283636

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol (CID 60898344) is 1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol is Cc1ccc(C)c(OCC(O)CNc2cccc(Br)c2)c1.
What is the InChIKey of 1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol?
The InChIKey is WMRZKMJYZVLXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-12-6-7-13(2)17(8-12)21-11-16(20)10-19-15-5-3-4-14(18)9-15/h3-9,16,19-20H,10-11H2,1-2H3.
What are the key properties of 1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol?
1-(3-bromoanilino)-3-(2,5-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-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 60898344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).