1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol

C14H23NO5S — CID 64696197

IUPAC1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol
SMILESCOCCCS(=O)(=O)CC(O)COc1ccccc1CN
InChIInChI=1S/C14H23NO5S/c1-19-7-4-8-21(17,18)11-13(16)10-20-14-6-3-2-5-12(14)9-15/h2-3,5-6,13,16H,4,7-11,15H2,1H3
InChIKeyNTQVZEOWCJFHPN-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.34
Rot. Bonds10

About 1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol

1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol (PubChem CID 64696197) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol
PubChem CID64696197
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol
SMILESCOCCCS(=O)(=O)CC(O)COc1ccccc1CN
InChIInChI=1S/C14H23NO5S/c1-19-7-4-8-21(17,18)11-13(16)10-20-14-6-3-2-5-12(14)9-15/h2-3,5-6,13,16H,4,7-11,15H2,1H3
InChIKeyNTQVZEOWCJFHPN-UHFFFAOYSA-N
XLogP0.34
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate
CID 64698853
1-[2-(aminomethyl)phenoxy]-3-[ethyl(propan-2-yl)amino]propan-2-ol
CID 43265458
1-[2-(aminomethyl)phenoxy]propan-2-ol;hydrochloride
CID 54594731
1-[2-(aminomethyl)phenoxy]-3-(2-fluorophenoxy)propan-2-ol
CID 43531496
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol
CID 123434424
1-[2-[2-(aminomethyl)phenoxy]ethyl-methylamino]-3-methoxypropan-2-ol
CID 54993616
1-[2-(aminomethyl)phenoxy]-3-(2-cyclopropylethoxy)propan-2-ol
CID 106200278
(2S)-1-(2-chlorophenoxy)-3-[(2-chlorophenyl)methylsulfonyl]propan-2-ol
CID 40562244
[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 104559788
1-[2-(aminomethyl)phenoxy]-3-[2-(dimethylamino)ethyl-methylamino]propan-2-ol
CID 63694109
1-[2-(aminomethyl)phenoxy]-3-(2-cyclobutylethoxy)propan-2-ol
CID 106200329
[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine
CID 43529834

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol?
The IUPAC name of 1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol (CID 64696197) is 1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol.
What is the SMILES notation for 1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol?
The canonical SMILES for 1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol is COCCCS(=O)(=O)CC(O)COc1ccccc1CN.
What is the InChIKey of 1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol?
The InChIKey is NTQVZEOWCJFHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-19-7-4-8-21(17,18)11-13(16)10-20-14-6-3-2-5-12(14)9-15/h2-3,5-6,13,16H,4,7-11,15H2,1H3.
What are the key properties of 1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol?
1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol has a molecular weight of 317.41 g/mol, XLogP of 0.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol is sourced from PubChem (CID 64696197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).