4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol

C15H24N2O2 — CID 114948472

IUPAC4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol
SMILESCC(c1cccc(N)c1)N(C)CC1(O)CCOCC1
InChIInChI=1S/C15H24N2O2/c1-12(13-4-3-5-14(16)10-13)17(2)11-15(18)6-8-19-9-7-15/h3-5,10,12,18H,6-9,11,16H2,1-2H3
InChIKeyFBYQGRUWBNIPEC-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.80
Rot. Bonds4

About 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol

4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol (PubChem CID 114948472) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol
PubChem CID114948472
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol
SMILESCC(c1cccc(N)c1)N(C)CC1(O)CCOCC1
InChIInChI=1S/C15H24N2O2/c1-12(13-4-3-5-14(16)10-13)17(2)11-15(18)6-8-19-9-7-15/h3-5,10,12,18H,6-9,11,16H2,1-2H3
InChIKeyFBYQGRUWBNIPEC-UHFFFAOYSA-N
XLogP1.80
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol (CID 114948472) is 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol is CC(c1cccc(N)c1)N(C)CC1(O)CCOCC1.
What is the InChIKey of 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol?
The InChIKey is FBYQGRUWBNIPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-12(13-4-3-5-14(16)10-13)17(2)11-15(18)6-8-19-9-7-15/h3-5,10,12,18H,6-9,11,16H2,1-2H3.
What are the key properties of 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol?
4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol has a molecular weight of 264.37 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 114948472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).