4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol

C15H24N2O3 — CID 114950022

IUPAC4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol
SMILESCC(N)c1ccc(N(C)CC2(O)CCOCC2)cc1O
InChIInChI=1S/C15H24N2O3/c1-11(16)13-4-3-12(9-14(13)18)17(2)10-15(19)5-7-20-8-6-15/h3-4,9,11,18-19H,5-8,10,16H2,1-2H3
InChIKeyZJXHRRFXAQPYJZ-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.39
Rot. Bonds4

About 4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol

4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol (PubChem CID 114950022) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol
PubChem CID114950022
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol
SMILESCC(N)c1ccc(N(C)CC2(O)CCOCC2)cc1O
InChIInChI=1S/C15H24N2O3/c1-11(16)13-4-3-12(9-14(13)18)17(2)10-15(19)5-7-20-8-6-15/h3-4,9,11,18-19H,5-8,10,16H2,1-2H3
InChIKeyZJXHRRFXAQPYJZ-UHFFFAOYSA-N
XLogP1.39
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985502
2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide
CID 114947722
2-(1-aminoethyl)-5-[methyl(oxolan-2-ylmethyl)amino]phenol
CID 79603547
4-[[4-(1-aminoethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol
CID 114950051
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid
CID 114949896
4-[[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]methyl]oxan-4-ol
CID 104985437
4-[[methyl(pyridin-4-yl)amino]methyl]oxan-4-ol
CID 114952312
2-(1-aminoethyl)-5-[5-hydroxypentyl(methyl)amino]phenol
CID 107200479
4-[[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]methyl]oxan-4-ol
CID 114948474
1-[[3-chloro-4-(1-hydroxyethyl)-N-methylanilino]methyl]cyclopentan-1-ol
CID 114950286
ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate
CID 114950204
4-[[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985498

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol?
The IUPAC name of 4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol (CID 114950022) is 4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol is CC(N)c1ccc(N(C)CC2(O)CCOCC2)cc1O.
What is the InChIKey of 4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol?
The InChIKey is ZJXHRRFXAQPYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-11(16)13-4-3-12(9-14(13)18)17(2)10-15(19)5-7-20-8-6-15/h3-4,9,11,18-19H,5-8,10,16H2,1-2H3.
What are the key properties of 4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol?
4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol has a molecular weight of 280.37 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol is sourced from PubChem (CID 114950022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).