3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol

C14H22BrNO3 — CID 82850872

IUPAC3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
SMILESCC(C)CNCc1cc(Br)ccc1OCC(O)CO
InChIInChI=1S/C14H22BrNO3/c1-10(2)6-16-7-11-5-12(15)3-4-14(11)19-9-13(18)8-17/h3-5,10,13,16-18H,6-9H2,1-2H3
InChIKeyXSRIOJSOPWGUAE-UHFFFAOYSA-N
MW332.24 g/mol
LogP1.93
Rot. Bonds8

About 3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol

3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol (PubChem CID 82850872) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
PubChem CID82850872
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
SMILESCC(C)CNCc1cc(Br)ccc1OCC(O)CO
InChIInChI=1S/C14H22BrNO3/c1-10(2)6-16-7-11-5-12(15)3-4-14(11)19-9-13(18)8-17/h3-5,10,13,16-18H,6-9H2,1-2H3
InChIKeyXSRIOJSOPWGUAE-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 973105
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056496
N-[[5-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056495
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053907
1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63989658
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 4716987
(2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996904
N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 103032782
2-[4-bromo-2-[(2-hydroxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053771
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 63057512
3-[4-fluoro-2-(methylaminomethyl)phenoxy]propane-1,2-diol
CID 107695240
3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
CID 82833768

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol (CID 82850872) is 3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol is CC(C)CNCc1cc(Br)ccc1OCC(O)CO.
What is the InChIKey of 3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol?
The InChIKey is XSRIOJSOPWGUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-10(2)6-16-7-11-5-12(15)3-4-14(11)19-9-13(18)8-17/h3-5,10,13,16-18H,6-9H2,1-2H3.
What are the key properties of 3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol?
3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol has a molecular weight of 332.24 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 82850872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).