3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol

C15H22BrNO4 — CID 82834671

IUPAC3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol
SMILESCCOc1cc(CNC2CC2)cc(Br)c1OCC(O)CO
InChIInChI=1S/C15H22BrNO4/c1-2-20-14-6-10(7-17-11-3-4-11)5-13(16)15(14)21-9-12(19)8-18/h5-6,11-12,17-19H,2-4,7-9H2,1H3
InChIKeyQEYQQPVSHOOUBQ-UHFFFAOYSA-N
MW360.25 g/mol
LogP1.83
Rot. Bonds9

About 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol

3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol (PubChem CID 82834671) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol
PubChem CID82834671
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol
SMILESCCOc1cc(CNC2CC2)cc(Br)c1OCC(O)CO
InChIInChI=1S/C15H22BrNO4/c1-2-20-14-6-10(7-17-11-3-4-11)5-13(16)15(14)21-9-12(19)8-18/h5-6,11-12,17-19H,2-4,7-9H2,1H3
InChIKeyQEYQQPVSHOOUBQ-UHFFFAOYSA-N
XLogP1.83
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol
CID 82850862
4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62319975
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 4720683
2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]ethanol
CID 107743238
2-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 43622417
1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol
CID 63929810
N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine
CID 107743424
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900624
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721362
ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743418
3-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]-2-methylpropanamide
CID 107743597
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331547

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol?
The IUPAC name of 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol (CID 82834671) is 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol is CCOc1cc(CNC2CC2)cc(Br)c1OCC(O)CO.
What is the InChIKey of 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol?
The InChIKey is QEYQQPVSHOOUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-2-20-14-6-10(7-17-11-3-4-11)5-13(16)15(14)21-9-12(19)8-18/h5-6,11-12,17-19H,2-4,7-9H2,1H3.
What are the key properties of 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol?
3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol has a molecular weight of 360.25 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol is sourced from PubChem (CID 82834671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).