(4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol

C14H21NO3 — CID 112737217

IUPAC(4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol
SMILESCc1ccc(OCCCN2C[C@H](O)CO2)cc1C
InChIInChI=1S/C14H21NO3/c1-11-4-5-14(8-12(11)2)17-7-3-6-15-9-13(16)10-18-15/h4-5,8,13,16H,3,6-7,9-10H2,1-2H3/t13-/m0/s1
InChIKeyQLJPPZXNCXRUNR-ZDUSSCGKSA-N
MW251.33 g/mol
LogP1.68
Rot. Bonds5

About (4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol

(4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol (PubChem CID 112737217) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol.

Molecular Properties

Compound Name(4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol
PubChem CID112737217
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol
SMILESCc1ccc(OCCCN2C[C@H](O)CO2)cc1C
InChIInChI=1S/C14H21NO3/c1-11-4-5-14(8-12(11)2)17-7-3-6-15-9-13(16)10-18-15/h4-5,8,13,16H,3,6-7,9-10H2,1-2H3/t13-/m0/s1
InChIKeyQLJPPZXNCXRUNR-ZDUSSCGKSA-N
XLogP1.68
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol
CID 106672455
1-[3-(3,4-dimethylphenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681284
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
(2R,6R)-4-[4-(3,4-dimethylphenoxy)butyl]-2,6-dimethylmorpholine
CID 2184552
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid
CID 122121422
[1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol
CID 116637387
N-(cyclopentylmethyl)-2-(3,4-dimethylphenoxy)ethanamine
CID 62571201
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
1,2-dimethyl-4-propoxybenzene
CID 23549082
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol?
The IUPAC name of (4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol (CID 112737217) is (4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol.
What is the SMILES notation for (4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol?
The canonical SMILES for (4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol is Cc1ccc(OCCCN2C[C@H](O)CO2)cc1C.
What is the InChIKey of (4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol?
The InChIKey is QLJPPZXNCXRUNR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11-4-5-14(8-12(11)2)17-7-3-6-15-9-13(16)10-18-15/h4-5,8,13,16H,3,6-7,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol?
(4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol has a molecular weight of 251.33 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol is sourced from PubChem (CID 112737217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).