3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol

C16H27NO4 — CID 106159851

IUPAC3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol
SMILESCCc1ccc(OCC(O)CNC(CCO)COC)cc1
InChIInChI=1S/C16H27NO4/c1-3-13-4-6-16(7-5-13)21-12-15(19)10-17-14(8-9-18)11-20-2/h4-7,14-15,17-19H,3,8-12H2,1-2H3
InChIKeyXDTNONHVONMPSJ-UHFFFAOYSA-N
MW297.39 g/mol
LogP0.98
Rot. Bonds11

About 3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol

3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol (PubChem CID 106159851) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol
PubChem CID106159851
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol
SMILESCCc1ccc(OCC(O)CNC(CCO)COC)cc1
InChIInChI=1S/C16H27NO4/c1-3-13-4-6-16(7-5-13)21-12-15(19)10-17-14(8-9-18)11-20-2/h4-7,14-15,17-19H,3,8-12H2,1-2H3
InChIKeyXDTNONHVONMPSJ-UHFFFAOYSA-N
XLogP0.98
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-4-methoxybutan-1-ol
CID 106159850
1-(4-ethylphenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909876
(2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol
CID 25186198
(2S)-1-(4-ethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39356436
1-(4-ethylphenoxy)-3-(methylamino)propan-2-ol
CID 43188012
1-(4-methoxyphenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635112
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
4-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]butan-2-ol
CID 64911209
1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 138958832
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 4106588

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol (CID 106159851) is 3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol is CCc1ccc(OCC(O)CNC(CCO)COC)cc1.
What is the InChIKey of 3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol?
The InChIKey is XDTNONHVONMPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-3-13-4-6-16(7-5-13)21-12-15(19)10-17-14(8-9-18)11-20-2/h4-7,14-15,17-19H,3,8-12H2,1-2H3.
What are the key properties of 3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol?
3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol has a molecular weight of 297.39 g/mol, XLogP of 0.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol is sourced from PubChem (CID 106159851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).