1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol

C15H24ClNO2 — CID 115581085

IUPAC1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
SMILESCC(C)(C)CCNCC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C15H24ClNO2/c1-15(2,3)8-9-17-10-13(18)11-19-14-6-4-12(16)5-7-14/h4-7,13,17-18H,8-11H2,1-3H3
InChIKeyNSEPQHJBALJDNI-UHFFFAOYSA-N
MW285.81 g/mol
LogP3.11
Rot. Bonds7

About 1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol

1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol (PubChem CID 115581085) has the molecular formula C15H24ClNO2 and a molecular weight of 285.81 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
PubChem CID115581085
Molecular FormulaC15H24ClNO2
Molecular Weight285.81 g/mol
Exact Mass285.15
IUPAC Name1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
SMILESCC(C)(C)CCNCC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C15H24ClNO2/c1-15(2,3)8-9-17-10-13(18)11-19-14-6-4-12(16)5-7-14/h4-7,13,17-18H,8-11H2,1-3H3
InChIKeyNSEPQHJBALJDNI-UHFFFAOYSA-N
XLogP3.11
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.81
LogP ≤ 53.11
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-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 115581071
(2R)-1-(4-chlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 39359453
1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581091
1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63227399
1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 22766037
1-(4-chlorophenoxy)-3-(4-methoxyanilino)propan-2-ol
CID 23856239
1-(4-chlorophenoxy)-3-(2-pyridin-2-ylethylamino)propan-2-ol
CID 60635632
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol
CID 114416810
(2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol
CID 95349657
3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one
CID 110177622
1-(4-chlorophenoxy)-3-[(2-chlorophenyl)methylamino]propan-2-ol
CID 60635463

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol (CID 115581085) is 1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol is CC(C)(C)CCNCC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol?
The InChIKey is NSEPQHJBALJDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2/c1-15(2,3)8-9-17-10-13(18)11-19-14-6-4-12(16)5-7-14/h4-7,13,17-18H,8-11H2,1-3H3.
What are the key properties of 1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol?
1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol has a molecular weight of 285.81 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol is sourced from PubChem (CID 115581085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).