(2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol

C16H25NO3 — CID 39767533

IUPAC(2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CNC2CCOCC2)c(C)c1
InChIInChI=1S/C16H25NO3/c1-12-3-4-16(13(2)9-12)20-11-15(18)10-17-14-5-7-19-8-6-14/h3-4,9,14-15,17-18H,5-8,10-11H2,1-2H3/t15-/m0/s1
InChIKeyQQILRJJNEYPFJZ-HNNXBMFYSA-N
MW279.38 g/mol
LogP1.81
Rot. Bonds6

About (2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol

(2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol (PubChem CID 39767533) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol
PubChem CID39767533
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CNC2CCOCC2)c(C)c1
InChIInChI=1S/C16H25NO3/c1-12-3-4-16(13(2)9-12)20-11-15(18)10-17-14-5-7-19-8-6-14/h3-4,9,14-15,17-18H,5-8,10-11H2,1-2H3/t15-/m0/s1
InChIKeyQQILRJJNEYPFJZ-HNNXBMFYSA-N
XLogP1.81
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 39767536
1-(4-methylphenoxy)-3-(oxan-4-ylamino)propan-2-ol;hydrochloride
CID 122714533
1-(cyclobutylamino)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 62415346
1-(2,4-dimethylphenoxy)-3-(morpholin-4-ylamino)propan-2-ol
CID 83021283
N-[3-(2,4-dimethylphenoxy)-2-methylpropyl]cyclopropanamine
CID 62453653
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-(cyclopentylamino)propan-2-ol
CID 2304367
1-(2-bromo-4-methylphenoxy)-3-[(4-methylcyclohexyl)amino]propan-2-ol
CID 60633338
2-(2,4-dimethylphenoxy)-1-(oxolan-3-yl)ethanol
CID 104753451
1-(2,3-dichlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 111466535
(2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 93386645
1-(3-chlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 54937624

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol (CID 39767533) is (2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol is Cc1ccc(OC[C@@H](O)CNC2CCOCC2)c(C)c1.
What is the InChIKey of (2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol?
The InChIKey is QQILRJJNEYPFJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12-3-4-16(13(2)9-12)20-11-15(18)10-17-14-5-7-19-8-6-14/h3-4,9,14-15,17-18H,5-8,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol?
(2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol has a molecular weight of 279.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol is sourced from PubChem (CID 39767533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).