1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol

C16H27NO3 — CID 4106588

IUPAC1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCCc1ccc(OCCOCC(O)CNC(C)C)cc1
InChIInChI=1S/C16H27NO3/c1-4-14-5-7-16(8-6-14)20-10-9-19-12-15(18)11-17-13(2)3/h5-8,13,15,17-18H,4,9-12H2,1-3H3
InChIKeyZJDSTGZWYSRLLW-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.00
Rot. Bonds10

About 1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol

1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 4106588) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID4106588
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCCc1ccc(OCCOCC(O)CNC(C)C)cc1
InChIInChI=1S/C16H27NO3/c1-4-14-5-7-16(8-6-14)20-10-9-19-12-15(18)11-17-13(2)3/h5-8,13,15,17-18H,4,9-12H2,1-3H3
InChIKeyZJDSTGZWYSRLLW-UHFFFAOYSA-N
XLogP2.00
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride
CID 53347434
1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
CID 12005829
(2R)-1-(cyclopentylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
CID 70674125
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051
1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552
1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 3086127
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
[(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium
CID 7165393
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14550295
1-(4-ethylphenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909876
1-(propan-2-ylamino)-3-[4-[2-(2-propan-2-yloxyethoxy)ethyl]phenoxy]propan-2-ol
CID 4713278

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol (CID 4106588) is 1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol is CCc1ccc(OCCOCC(O)CNC(C)C)cc1.
What is the InChIKey of 1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is ZJDSTGZWYSRLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-14-5-7-16(8-6-14)20-10-9-19-12-15(18)11-17-13(2)3/h5-8,13,15,17-18H,4,9-12H2,1-3H3.
What are the key properties of 1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 281.40 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 4106588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).