(2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol

C15H25NO4 — CID 79250156

IUPAC(2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol
SMILESCOc1ccc(OCC(O)CN[C@H](CO)C(C)C)cc1
InChIInChI=1S/C15H25NO4/c1-11(2)15(9-17)16-8-12(18)10-20-14-6-4-13(19-3)5-7-14/h4-7,11-12,15-18H,8-10H2,1-3H3/t12?,15-/m1/s1
InChIKeyYJUZVUOYMQMQCK-WPZCJLIBSA-N
MW283.37 g/mol
LogP1.04
Rot. Bonds9

About (2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol

(2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol (PubChem CID 79250156) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol
PubChem CID79250156
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name(2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol
SMILESCOc1ccc(OCC(O)CN[C@H](CO)C(C)C)cc1
InChIInChI=1S/C15H25NO4/c1-11(2)15(9-17)16-8-12(18)10-20-14-6-4-13(19-3)5-7-14/h4-7,11-12,15-18H,8-10H2,1-3H3/t12?,15-/m1/s1
InChIKeyYJUZVUOYMQMQCK-WPZCJLIBSA-N
XLogP1.04
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-hydroxy-3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]benzonitrile
CID 79248869
1-(4-methoxyphenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635112
(2S)-2-[(2-hydroxy-3-methoxypropyl)amino]-3-methylbutan-1-ol
CID 79249235
(2S)-1-(4-methoxyphenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 7025078
1-(4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 559347
1-(hexan-2-ylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 62200405
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
CID 79249781
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
1-(heptan-2-ylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 60635119
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
1-(4-fluorophenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909045
4-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]butan-2-ol
CID 64913738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol (CID 79250156) is (2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol is COc1ccc(OCC(O)CN[C@H](CO)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol?
The InChIKey is YJUZVUOYMQMQCK-WPZCJLIBSA-N. The full InChI is InChI=1S/C15H25NO4/c1-11(2)15(9-17)16-8-12(18)10-20-14-6-4-13(19-3)5-7-14/h4-7,11-12,15-18H,8-10H2,1-3H3/t12?,15-/m1/s1.
What are the key properties of (2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol?
(2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol has a molecular weight of 283.37 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 79250156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).