1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol

C13H20ClNO3 — CID 112607686

IUPAC1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)COc1c(Cl)cccc1CN
InChIInChI=1S/C13H20ClNO3/c1-9(2)17-7-11(16)8-18-13-10(6-15)4-3-5-12(13)14/h3-5,9,11,16H,6-8,15H2,1-2H3
InChIKeyKZEJREPTFSYQKK-UHFFFAOYSA-N
MW273.76 g/mol
LogP1.96
Rot. Bonds7

About 1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol

1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol (PubChem CID 112607686) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol
PubChem CID112607686
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)COc1c(Cl)cccc1CN
InChIInChI=1S/C13H20ClNO3/c1-9(2)17-7-11(16)8-18-13-10(6-15)4-3-5-12(13)14/h3-5,9,11,16H,6-8,15H2,1-2H3
InChIKeyKZEJREPTFSYQKK-UHFFFAOYSA-N
XLogP1.96
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)-6-chlorophenoxy]-3-methoxypropan-2-ol
CID 112607872
1-[2-(aminomethyl)-6-chlorophenoxy]-3-ethoxypropan-2-ol
CID 112607693
1-[2-(aminomethyl)-6-chlorophenoxy]-3-cyclopentylpropan-2-ol
CID 103156822
[3-chloro-2-(2-ethylbutoxy)phenyl]methanamine
CID 112607589
1-[2-chloro-6-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106988869
1-(2,6-dichlorophenoxy)propan-2-ol
CID 65277723
1-[2-(aminomethyl)-6-methylphenoxy]propan-2-ol
CID 112607256
1-[2-(aminomethyl)-3-fluorophenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988415
1-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]propan-2-ol
CID 112610429
1-[2-(aminomethyl)-5-methoxyphenoxy]-3-propan-2-yloxypropan-2-ol
CID 63987369
[2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-chlorophenyl]methanamine
CID 115951901
methyl 3-[2-(aminomethyl)-6-chlorophenoxy]propanoate
CID 112607628

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol (CID 112607686) is 1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)COc1c(Cl)cccc1CN.
What is the InChIKey of 1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol?
The InChIKey is KZEJREPTFSYQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-9(2)17-7-11(16)8-18-13-10(6-15)4-3-5-12(13)14/h3-5,9,11,16H,6-8,15H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol?
1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol has a molecular weight of 273.76 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-6-chlorophenoxy]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 112607686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).