4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol

C16H25NO4 — CID 104985511

IUPAC4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol
SMILESCOc1cccc(N(C)CC2(O)CCOCC2)c1[C@@H](C)O
InChIInChI=1S/C16H25NO4/c1-12(18)15-13(5-4-6-14(15)20-3)17(2)11-16(19)7-9-21-10-8-16/h4-6,12,18-19H,7-11H2,1-3H3/t12-/m1/s1
InChIKeyDMEIWXXUQIAIBN-GFCCVEGCSA-N
MW295.38 g/mol
LogP1.73
Rot. Bonds5

About 4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol

4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol (PubChem CID 104985511) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol
PubChem CID104985511
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol
SMILESCOc1cccc(N(C)CC2(O)CCOCC2)c1[C@@H](C)O
InChIInChI=1S/C16H25NO4/c1-12(18)15-13(5-4-6-14(15)20-3)17(2)11-16(19)7-9-21-10-8-16/h4-6,12,18-19H,7-11H2,1-3H3/t12-/m1/s1
InChIKeyDMEIWXXUQIAIBN-GFCCVEGCSA-N
XLogP1.73
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(1-hydroxyethyl)-3-methoxy-N-methylanilino]methyl]cyclopentan-1-ol
CID 114950299
4-[(2-amino-3-ethoxy-N-methylanilino)methyl]oxan-4-ol
CID 114947773
4-[[2-(1-hydroxypropyl)-N-methylanilino]methyl]oxan-4-ol
CID 114950338
4-[[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985498
(1S)-1-[2-[cyclobutyl(methyl)amino]-6-methoxyphenyl]ethanol
CID 104873566
4-[(3-amino-N,2-dimethylanilino)methyl]oxan-4-ol
CID 114947739
4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol
CID 114947799
4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985502
4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985516
4-[[4-fluoro-2-[(1S)-1-hydroxyethyl]-N,5-dimethylanilino]methyl]oxan-4-ol
CID 104985520
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949747
2-bromo-6-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949762

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol?
The IUPAC name of 4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol (CID 104985511) is 4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol is COc1cccc(N(C)CC2(O)CCOCC2)c1[C@@H](C)O.
What is the InChIKey of 4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol?
The InChIKey is DMEIWXXUQIAIBN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H25NO4/c1-12(18)15-13(5-4-6-14(15)20-3)17(2)11-16(19)7-9-21-10-8-16/h4-6,12,18-19H,7-11H2,1-3H3/t12-/m1/s1.
What are the key properties of 4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol?
4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol has a molecular weight of 295.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol is sourced from PubChem (CID 104985511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).