4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide

C13H18Cl2N2O3 — CID 60908871

IUPAC4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide
SMILESNC(=O)CCCNCC(O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C13H18Cl2N2O3/c14-10-3-1-4-11(15)13(10)20-8-9(18)7-17-6-2-5-12(16)19/h1,3-4,9,17-18H,2,5-8H2,(H2,16,19)
InChIKeyHBKJUYVODDXMSL-UHFFFAOYSA-N
MW321.20 g/mol
LogP1.59
Rot. Bonds9

About 4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide

4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide (PubChem CID 60908871) has the molecular formula C13H18Cl2N2O3 and a molecular weight of 321.20 g/mol. Its IUPAC name is 4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide.

Molecular Properties

Compound Name4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide
PubChem CID60908871
Molecular FormulaC13H18Cl2N2O3
Molecular Weight321.20 g/mol
Exact Mass320.07
IUPAC Name4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide
SMILESNC(=O)CCCNCC(O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C13H18Cl2N2O3/c14-10-3-1-4-11(15)13(10)20-8-9(18)7-17-6-2-5-12(16)19/h1,3-4,9,17-18H,2,5-8H2,(H2,16,19)
InChIKeyHBKJUYVODDXMSL-UHFFFAOYSA-N
XLogP1.59
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 51.59
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

2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea
CID 83120734
1-(2,6-dichlorophenoxy)-3-(propylamino)propan-2-ol
CID 60634254
3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropanamide
CID 106276235
4-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butanamide
CID 54937901
1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581091
4-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butanamide
CID 54937821
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]-N-propan-2-ylacetamide
CID 60909088
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938962
3-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938626
2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]ethylurea
CID 83121783
3-[[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]methyl]cyclopentan-1-ol
CID 106129230
1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol
CID 60744187

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide?
The IUPAC name of 4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide (CID 60908871) is 4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide.
What is the SMILES notation for 4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide?
The canonical SMILES for 4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide is NC(=O)CCCNCC(O)COc1c(Cl)cccc1Cl.
What is the InChIKey of 4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide?
The InChIKey is HBKJUYVODDXMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O3/c14-10-3-1-4-11(15)13(10)20-8-9(18)7-17-6-2-5-12(16)19/h1,3-4,9,17-18H,2,5-8H2,(H2,16,19).
What are the key properties of 4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide?
4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide has a molecular weight of 321.20 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide is sourced from PubChem (CID 60908871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).