3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol

C16H25NO4 — CID 106101190

IUPAC3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol
SMILESCc1ccc(OCC(O)CNCC2(O)CCOC2C)cc1
InChIInChI=1S/C16H25NO4/c1-12-3-5-15(6-4-12)21-10-14(18)9-17-11-16(19)7-8-20-13(16)2/h3-6,13-14,17-19H,7-11H2,1-2H3
InChIKeyHIIFLTVICNPIKF-UHFFFAOYSA-N
MW295.38 g/mol
LogP0.86
Rot. Bonds7

About 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol

3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol (PubChem CID 106101190) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol
PubChem CID106101190
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol
SMILESCc1ccc(OCC(O)CNCC2(O)CCOC2C)cc1
InChIInChI=1S/C16H25NO4/c1-12-3-5-15(6-4-12)21-10-14(18)9-17-11-16(19)7-8-20-13(16)2/h3-6,13-14,17-19H,7-11H2,1-2H3
InChIKeyHIIFLTVICNPIKF-UHFFFAOYSA-N
XLogP0.86
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]amino]methyl]-2-methyloxolan-3-ol
CID 106101114
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-(4-methylphenoxy)propanamide
CID 107302209
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
1-(4-methylphenoxy)-3-(oxolan-3-ylmethylamino)propan-2-ol
CID 54913976
4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile
CID 106100983
3-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]oxolan-3-ol
CID 106100739
1-[(2-methylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 62397928
1-[(3-methylcyclobutyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 113467204
4-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]oxan-4-ol
CID 81131042
1-(4-methylphenoxy)-3-(oxan-4-ylamino)propan-2-ol;hydrochloride
CID 122714533
methyl 3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylpropanoate
CID 106101091
1-(4-bromophenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propan-2-ol
CID 115359592

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol?
The IUPAC name of 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol (CID 106101190) is 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol.
What is the SMILES notation for 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol?
The canonical SMILES for 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol is Cc1ccc(OCC(O)CNCC2(O)CCOC2C)cc1.
What is the InChIKey of 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol?
The InChIKey is HIIFLTVICNPIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-12-3-5-15(6-4-12)21-10-14(18)9-17-11-16(19)7-8-20-13(16)2/h3-6,13-14,17-19H,7-11H2,1-2H3.
What are the key properties of 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol?
3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol has a molecular weight of 295.38 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]methyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 106101190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).