1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol

C14H23NO3S — CID 81328669

IUPAC1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol
SMILESCCCCS(=O)CC(O)COc1ccc(CN)cc1
InChIInChI=1S/C14H23NO3S/c1-2-3-8-19(17)11-13(16)10-18-14-6-4-12(9-15)5-7-14/h4-7,13,16H,2-3,8-11,15H2,1H3
InChIKeyZYOABVRUHKLTCA-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.43
Rot. Bonds9

About 1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol

1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol (PubChem CID 81328669) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol
PubChem CID81328669
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol
SMILESCCCCS(=O)CC(O)COc1ccc(CN)cc1
InChIInChI=1S/C14H23NO3S/c1-2-3-8-19(17)11-13(16)10-18-14-6-4-12(9-15)5-7-14/h4-7,13,16H,2-3,8-11,15H2,1H3
InChIKeyZYOABVRUHKLTCA-UHFFFAOYSA-N
XLogP1.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(aminomethyl)phenoxy]-3-[butyl(ethyl)amino]propan-2-ol
CID 43253651
1-[4-(aminomethyl)phenoxy]-3-[methyl(pentyl)amino]propan-2-ol
CID 43294523
1-[4-(aminomethyl)phenoxy]-3-(2-propoxyethoxy)propan-2-ol
CID 63685060
(2S)-1-(4-chlorophenoxy)-3-[(S)-(4-chlorophenyl)methylsulfinyl]propan-2-ol
CID 11895499
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
1-[4-(aminomethyl)phenoxy]-3-(2-ethoxyethoxy)propan-2-ol
CID 43531533
(2S)-1-[(R)-benzylsulfinyl]-3-phenoxypropan-2-ol
CID 27171525
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
1-[4-(aminomethyl)phenoxy]-3-[ethyl(2-methylbutyl)amino]propan-2-ol
CID 79481508
1-[3-(aminomethyl)phenoxy]-3-butoxypropan-2-ol
CID 43531638
(4-decoxyphenyl)methanamine
CID 55187501
[4-(4-butoxyphenyl)phenyl]methanamine
CID 43366436

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol?
The IUPAC name of 1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol (CID 81328669) is 1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol.
What is the SMILES notation for 1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol?
The canonical SMILES for 1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol is CCCCS(=O)CC(O)COc1ccc(CN)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol?
The InChIKey is ZYOABVRUHKLTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-2-3-8-19(17)11-13(16)10-18-14-6-4-12(9-15)5-7-14/h4-7,13,16H,2-3,8-11,15H2,1H3.
What are the key properties of 1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol?
1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol has a molecular weight of 285.41 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenoxy]-3-butylsulfinylpropan-2-ol is sourced from PubChem (CID 81328669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).