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

C16H18BrNO3 — CID 83135640

IUPAC1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol
SMILESCc1cc(OCC(O)COc2ccc(N)cc2)ccc1Br
InChIInChI=1S/C16H18BrNO3/c1-11-8-15(6-7-16(11)17)21-10-13(19)9-20-14-4-2-12(18)3-5-14/h2-8,13,19H,9-10,18H2,1H3
InChIKeyGYBPCARUPYHAQY-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.16
Rot. Bonds6

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

1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol (PubChem CID 83135640) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol
PubChem CID83135640
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol
SMILESCc1cc(OCC(O)COc2ccc(N)cc2)ccc1Br
InChIInChI=1S/C16H18BrNO3/c1-11-8-15(6-7-16(11)17)21-10-13(19)9-20-14-4-2-12(18)3-5-14/h2-8,13,19H,9-10,18H2,1H3
InChIKeyGYBPCARUPYHAQY-UHFFFAOYSA-N
XLogP3.16
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol
CID 106933180
1-(4-aminophenoxy)-3-(3-bromophenoxy)propan-2-ol
CID 62264936
1-(4-aminophenoxy)-3-(4-iodophenoxy)propan-2-ol
CID 62269697
1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene
CID 83141135
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
(2R)-1-(4-aminophenoxy)-3-(dimethylamino)propan-2-ol
CID 51863667
3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline
CID 83133247
2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366836
1-(4-amino-3-methylphenoxy)propan-2-ol;hydrochloride
CID 155822229
3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338
1-bromo-2-methyl-4-(2-phenoxyethoxy)benzene
CID 83133442
1-(4-aminophenoxy)-3-(3-methoxypropoxy)propan-2-ol
CID 62269701

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol (CID 83135640) is 1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol is Cc1cc(OCC(O)COc2ccc(N)cc2)ccc1Br.
What is the InChIKey of 1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol?
The InChIKey is GYBPCARUPYHAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-11-8-15(6-7-16(11)17)21-10-13(19)9-20-14-4-2-12(18)3-5-14/h2-8,13,19H,9-10,18H2,1H3.
What are the key properties of 1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol?
1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol has a molecular weight of 352.23 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 83135640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).