1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol

C13H20ClNO2 — CID 62671258

IUPAC1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1ccc(C)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-3-6-15-8-11(16)9-17-13-5-4-10(2)7-12(13)14/h4-5,7,11,15-16H,3,6,8-9H2,1-2H3
InChIKeyZWCTYIJBVRZHDZ-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.39
Rot. Bonds7

About 1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol

1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol (PubChem CID 62671258) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
PubChem CID62671258
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1ccc(C)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-3-6-15-8-11(16)9-17-13-5-4-10(2)7-12(13)14/h4-5,7,11,15-16H,3,6,8-9H2,1-2H3
InChIKeyZWCTYIJBVRZHDZ-UHFFFAOYSA-N
XLogP2.39
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2-chloro-4-methylphenoxy)-3-methoxypropan-2-ol
CID 167829442
1-(2,4-dichlorophenoxy)-3-(2-ethoxyethylamino)propan-2-ol
CID 54938687
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
1-(2-aminoethylamino)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 62140528
1-(2,6-dichlorophenoxy)-3-(propylamino)propan-2-ol
CID 60634254
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864
1-(2,4-dichlorophenoxy)-3-[2-(dimethylamino)ethylamino]propan-2-ol
CID 60635084
1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
CID 138960404
N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide
CID 88621676
1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol
CID 20513310
1-(2,4-dichlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635350
1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60745298

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol (CID 62671258) is 1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol is CCCNCC(O)COc1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol?
The InChIKey is ZWCTYIJBVRZHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-3-6-15-8-11(16)9-17-13-5-4-10(2)7-12(13)14/h4-5,7,11,15-16H,3,6,8-9H2,1-2H3.
What are the key properties of 1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol?
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol has a molecular weight of 257.76 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 62671258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).