1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol

C15H24BrNO2 — CID 114492224

IUPAC1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol
SMILESCCC(C)(O)COc1ccc(Br)c(CNC(C)C)c1
InChIInChI=1S/C15H24BrNO2/c1-5-15(4,18)10-19-13-6-7-14(16)12(8-13)9-17-11(2)3/h6-8,11,17-18H,5,9-10H2,1-4H3
InChIKeyTWDZYXDYHKYTGR-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.49
Rot. Bonds7

About 1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol

1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol (PubChem CID 114492224) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol
PubChem CID114492224
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC Name1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol
SMILESCCC(C)(O)COc1ccc(Br)c(CNC(C)C)c1
InChIInChI=1S/C15H24BrNO2/c1-5-15(4,18)10-19-13-6-7-14(16)12(8-13)9-17-11(2)3/h6-8,11,17-18H,5,9-10H2,1-4H3
InChIKeyTWDZYXDYHKYTGR-UHFFFAOYSA-N
XLogP3.49
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[4-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 114491574
3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 114524882
3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol
CID 114492228
N-[[2-bromo-5-[(5-bromo-2-pyridinyl)methoxy]phenyl]methyl]propan-2-amine
CID 104796427
N-[(2-bromo-5-methylphenyl)methyl]propan-2-amine
CID 81110490
2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 115575836
1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 83133948
2-methyl-1-[3-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
CID 114492020
4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
CID 115602892
1-[4-(1-hydroxypropyl)phenoxy]-2-methylbutan-2-ol
CID 114494418
(2R)-3-(4-bromo-3-fluorophenoxy)-2-methylpropane-1,2-diol
CID 129250594
CID 68744229
CID 68744229

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol?
The IUPAC name of 1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol (CID 114492224) is 1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol.
What is the SMILES notation for 1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol?
The canonical SMILES for 1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol is CCC(C)(O)COc1ccc(Br)c(CNC(C)C)c1.
What is the InChIKey of 1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol?
The InChIKey is TWDZYXDYHKYTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2/c1-5-15(4,18)10-19-13-6-7-14(16)12(8-13)9-17-11(2)3/h6-8,11,17-18H,5,9-10H2,1-4H3.
What are the key properties of 1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol?
1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol has a molecular weight of 330.27 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 114492224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).