4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol

C15H23NO3 — CID 104985502

IUPAC4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
SMILESC[C@H](O)c1ccc(N(C)CC2(O)CCOCC2)cc1
InChIInChI=1S/C15H23NO3/c1-12(17)13-3-5-14(6-4-13)16(2)11-15(18)7-9-19-10-8-15/h3-6,12,17-18H,7-11H2,1-2H3/t12-/m0/s1
InChIKeySYGMUYPXLKOQAH-LBPRGKRZSA-N
MW265.35 g/mol
LogP1.72
Rot. Bonds4

About 4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol

4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol (PubChem CID 104985502) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
PubChem CID104985502
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
SMILESC[C@H](O)c1ccc(N(C)CC2(O)CCOCC2)cc1
InChIInChI=1S/C15H23NO3/c1-12(17)13-3-5-14(6-4-13)16(2)11-15(18)7-9-19-10-8-15/h3-6,12,17-18H,7-11H2,1-2H3/t12-/m0/s1
InChIKeySYGMUYPXLKOQAH-LBPRGKRZSA-N
XLogP1.72
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985516
4-[[methyl(pyridin-4-yl)amino]methyl]oxan-4-ol
CID 114952312
4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol
CID 114950022
4-[[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985498
4-[[[6-[1-(ethylamino)ethyl]-3-pyridinyl]-methylamino]methyl]oxan-4-ol
CID 114950054
4-[[4-(1-aminoethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol
CID 114950051
4-[[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]methyl]oxan-4-ol
CID 104985437
4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol
CID 104985511
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid
CID 114949896
4-[[4-fluoro-2-[(1S)-1-hydroxyethyl]-N,5-dimethylanilino]methyl]oxan-4-ol
CID 104985520
4-[[2-(1-hydroxypropyl)-N-methylanilino]methyl]oxan-4-ol
CID 114950338
4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol
CID 114952266

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol?
The IUPAC name of 4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol (CID 104985502) is 4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol is C[C@H](O)c1ccc(N(C)CC2(O)CCOCC2)cc1.
What is the InChIKey of 4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol?
The InChIKey is SYGMUYPXLKOQAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23NO3/c1-12(17)13-3-5-14(6-4-13)16(2)11-15(18)7-9-19-10-8-15/h3-6,12,17-18H,7-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol?
4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol has a molecular weight of 265.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol is sourced from PubChem (CID 104985502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).