1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol

C16H26ClNO3 — CID 115585716

IUPAC1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
SMILESCc1cc(OCC(O)CNCCOCC(C)C)ccc1Cl
InChIInChI=1S/C16H26ClNO3/c1-12(2)10-20-7-6-18-9-14(19)11-21-15-4-5-16(17)13(3)8-15/h4-5,8,12,14,18-19H,6-7,9-11H2,1-3H3
InChIKeyPJPLUPYJSKBMBE-UHFFFAOYSA-N
MW315.84 g/mol
LogP2.65
Rot. Bonds10

About 1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol

1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol (PubChem CID 115585716) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
PubChem CID115585716
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC Name1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
SMILESCc1cc(OCC(O)CNCCOCC(C)C)ccc1Cl
InChIInChI=1S/C16H26ClNO3/c1-12(2)10-20-7-6-18-9-14(19)11-21-15-4-5-16(17)13(3)8-15/h4-5,8,12,14,18-19H,6-7,9-11H2,1-3H3
InChIKeyPJPLUPYJSKBMBE-UHFFFAOYSA-N
XLogP2.65
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39372938
1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635656
1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol
CID 60633816
1-(3-chlorophenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585707
(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 7013121
1-(4-chloro-3-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62639947
1-(4-chloro-3-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43166207
1-(3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585686
1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol
CID 64571131
1-(4-methoxyphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585709
1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
CID 63966916
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol?
The IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol (CID 115585716) is 1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol?
The canonical SMILES for 1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol is Cc1cc(OCC(O)CNCCOCC(C)C)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol?
The InChIKey is PJPLUPYJSKBMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO3/c1-12(2)10-20-7-6-18-9-14(19)11-21-15-4-5-16(17)13(3)8-15/h4-5,8,12,14,18-19H,6-7,9-11H2,1-3H3.
What are the key properties of 1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol?
1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol has a molecular weight of 315.84 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol is sourced from PubChem (CID 115585716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).