1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol

C15H23Cl2NO2 — CID 115581091

IUPAC1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
SMILESCC(C)(C)CCNCC(O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C15H23Cl2NO2/c1-15(2,3)7-8-18-9-11(19)10-20-14-12(16)5-4-6-13(14)17/h4-6,11,18-19H,7-10H2,1-3H3
InChIKeyIROHYEKWZZVZQH-UHFFFAOYSA-N
MW320.26 g/mol
LogP3.76
Rot. Bonds7

About 1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol

1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol (PubChem CID 115581091) has the molecular formula C15H23Cl2NO2 and a molecular weight of 320.26 g/mol. Its IUPAC name is 1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
PubChem CID115581091
Molecular FormulaC15H23Cl2NO2
Molecular Weight320.26 g/mol
Exact Mass319.11
IUPAC Name1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
SMILESCC(C)(C)CCNCC(O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C15H23Cl2NO2/c1-15(2,3)7-8-18-9-11(19)10-20-14-12(16)5-4-6-13(14)17/h4-6,11,18-19H,7-10H2,1-3H3
InChIKeyIROHYEKWZZVZQH-UHFFFAOYSA-N
XLogP3.76
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 53.76
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

1-(2,6-dichlorophenoxy)-3-(propylamino)propan-2-ol
CID 60634254
1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581085
3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropanamide
CID 106276235
4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide
CID 60908871
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea
CID 83120734
1-(2,6-dichlorophenoxy)-3-(3-ethylpentan-3-ylamino)propan-2-ol
CID 65039959
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]-N-propan-2-ylacetamide
CID 60909088
1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 115581071
1-[2-(2,6-dichloroanilino)ethylamino]-3-phenoxypropan-2-ol
CID 3054449
1-[2-(2,6-dichloroanilino)ethylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110171574
1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol
CID 60744187
1-(2,6-dichlorophenoxy)-3-[(3-methylcyclopentyl)methylamino]propan-2-ol
CID 107412633

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol?
The IUPAC name of 1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol (CID 115581091) is 1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol.
What is the SMILES notation for 1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol?
The canonical SMILES for 1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol is CC(C)(C)CCNCC(O)COc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol?
The InChIKey is IROHYEKWZZVZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2NO2/c1-15(2,3)7-8-18-9-11(19)10-20-14-12(16)5-4-6-13(14)17/h4-6,11,18-19H,7-10H2,1-3H3.
What are the key properties of 1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol?
1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol has a molecular weight of 320.26 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol is sourced from PubChem (CID 115581091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).