3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol

C14H22BrNO3 — CID 115359902

IUPAC3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCC(O)COc1ccc(Br)cc1
InChIInChI=1S/C14H22BrNO3/c1-14(2,10-17)9-16-7-12(18)8-19-13-5-3-11(15)4-6-13/h3-6,12,16-18H,7-10H2,1-2H3
InChIKeyPOZFIYBLMLGHCD-UHFFFAOYSA-N
MW332.24 g/mol
LogP1.80
Rot. Bonds8

About 3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol

3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol (PubChem CID 115359902) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol
PubChem CID115359902
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCC(O)COc1ccc(Br)cc1
InChIInChI=1S/C14H22BrNO3/c1-14(2,10-17)9-16-7-12(18)8-19-13-5-3-11(15)4-6-13/h3-6,12,16-18H,7-10H2,1-2H3
InChIKeyPOZFIYBLMLGHCD-UHFFFAOYSA-N
XLogP1.80
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol with MolForge

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Related Compounds

3-[(2-hydroxy-3-phenoxypropyl)amino]-2,2-dimethylpropan-1-ol
CID 115359754
3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropanamide
CID 106276298
1-(4-bromophenoxy)-3-(2,3,3-trimethylbutylamino)propan-2-ol
CID 83143273
(2R)-1-[[3-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-2,2-dimethylpropyl]amino]-3-phenoxypropan-2-ol
CID 40580003
3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol
CID 113293890
1-(2,2-dimethylbutylamino)-3-(4-fluorophenoxy)propan-2-ol
CID 103698735
3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-methylpropane-1,2-diol
CID 66186467
1-(4-bromophenoxy)-3-(3,3-dimethylbutan-2-ylamino)propan-2-ol
CID 115627467
1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol
CID 54938591
4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 66187163
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol (CID 115359902) is 3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNCC(O)COc1ccc(Br)cc1.
What is the InChIKey of 3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol?
The InChIKey is POZFIYBLMLGHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-14(2,10-17)9-16-7-12(18)8-19-13-5-3-11(15)4-6-13/h3-6,12,16-18H,7-10H2,1-2H3.
What are the key properties of 3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol?
3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol has a molecular weight of 332.24 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 115359902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).