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

C17H29NO2 — CID 115581071

IUPAC1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol
SMILESCCc1ccc(OCC(O)CNCCC(C)(C)C)cc1
InChIInChI=1S/C17H29NO2/c1-5-14-6-8-16(9-7-14)20-13-15(19)12-18-11-10-17(2,3)4/h6-9,15,18-19H,5,10-13H2,1-4H3
InChIKeyPTTBTTHEYJPJMA-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.01
Rot. Bonds8

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

1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol (PubChem CID 115581071) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol
PubChem CID115581071
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol
SMILESCCc1ccc(OCC(O)CNCCC(C)(C)C)cc1
InChIInChI=1S/C17H29NO2/c1-5-14-6-8-16(9-7-14)20-13-15(19)12-18-11-10-17(2,3)4/h6-9,15,18-19H,5,10-13H2,1-4H3
InChIKeyPTTBTTHEYJPJMA-UHFFFAOYSA-N
XLogP3.01
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.01
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-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581085
1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol
CID 115518304
(2S)-1-(4-ethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39356436
4-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]butan-2-ol
CID 64911209
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
5-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]pentan-2-ol
CID 106131486
1-(4-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60745292
1-(4-ethylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640128
1-(4-ethylphenoxy)-3-(methylamino)propan-2-ol
CID 43188012
N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62572737
3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-2,3-dimethylbutan-2-ol
CID 106190087

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol?
The IUPAC name of 1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol (CID 115581071) is 1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol?
The canonical SMILES for 1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol is CCc1ccc(OCC(O)CNCCC(C)(C)C)cc1.
What is the InChIKey of 1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol?
The InChIKey is PTTBTTHEYJPJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-5-14-6-8-16(9-7-14)20-13-15(19)12-18-11-10-17(2,3)4/h6-9,15,18-19H,5,10-13H2,1-4H3.
What are the key properties of 1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol?
1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol has a molecular weight of 279.42 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol is sourced from PubChem (CID 115581071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).