1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol

C12H18ClNO3 — CID 60633820

IUPAC1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol
SMILESOCCCNCC(O)COc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO3/c13-10-3-1-4-12(7-10)17-9-11(16)8-14-5-2-6-15/h1,3-4,7,11,14-16H,2,5-6,8-9H2
InChIKeyDCMJBUORRIZNGP-UHFFFAOYSA-N
MW259.73 g/mol
LogP1.05
Rot. Bonds8

About 1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol

1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol (PubChem CID 60633820) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol
PubChem CID60633820
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol
SMILESOCCCNCC(O)COc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO3/c13-10-3-1-4-12(7-10)17-9-11(16)8-14-5-2-6-15/h1,3-4,7,11,14-16H,2,5-6,8-9H2
InChIKeyDCMJBUORRIZNGP-UHFFFAOYSA-N
XLogP1.05
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.05
H-Bond Donors ≤ 53
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-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211470
4-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]butan-1-ol
CID 106841822
1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol
CID 113465655
1-(3-chlorophenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585707
1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
CID 60729480
1-(3-chlorophenoxy)-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]propan-2-ol
CID 114756333
1-(3-chlorophenoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60633223
ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate
CID 15578590
1-(3-chlorophenoxy)-3-[2-[2-methoxyethyl(methyl)amino]ethylamino]propan-2-ol
CID 62844684
2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
CID 60901406
1-(3-chlorophenoxy)-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63712910
1-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247000

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol?
The IUPAC name of 1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol (CID 60633820) is 1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol.
What is the SMILES notation for 1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol?
The canonical SMILES for 1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol is OCCCNCC(O)COc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol?
The InChIKey is DCMJBUORRIZNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3/c13-10-3-1-4-12(7-10)17-9-11(16)8-14-5-2-6-15/h1,3-4,7,11,14-16H,2,5-6,8-9H2.
What are the key properties of 1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol?
1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol has a molecular weight of 259.73 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol is sourced from PubChem (CID 60633820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).