1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol

C13H18ClNO2 — CID 113465655

IUPAC1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol
SMILESC=CCCNCC(O)COc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-2-3-7-15-9-12(16)10-17-13-6-4-5-11(14)8-13/h2,4-6,8,12,15-16H,1,3,7,9-10H2
InChIKeyIQZSVHXMHUTMPI-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.25
Rot. Bonds8

About 1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol

1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol (PubChem CID 113465655) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol
PubChem CID113465655
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol
SMILESC=CCCNCC(O)COc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-2-3-7-15-9-12(16)10-17-13-6-4-5-11(14)8-13/h2,4-6,8,12,15-16H,1,3,7,9-10H2
InChIKeyIQZSVHXMHUTMPI-UHFFFAOYSA-N
XLogP2.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol
CID 60633820
1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211470
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-(thiophen-2-ylmethylamino)propan-2-ol
CID 60633223
1-(3-chlorophenoxy)-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63712910
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-(2-but-3-enoxyethylamino)-3-(3-ethylphenoxy)propan-2-ol
CID 106401529
1-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247000
1-(3-chlorophenoxy)-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]propan-2-ol
CID 114756333

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol?
The IUPAC name of 1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol (CID 113465655) is 1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol.
What is the SMILES notation for 1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol?
The canonical SMILES for 1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol is C=CCCNCC(O)COc1cccc(Cl)c1.
What is the InChIKey of 1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol?
The InChIKey is IQZSVHXMHUTMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-2-3-7-15-9-12(16)10-17-13-6-4-5-11(14)8-13/h2,4-6,8,12,15-16H,1,3,7,9-10H2.
What are the key properties of 1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol?
1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol has a molecular weight of 255.74 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 113465655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).