4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol

C15H24N2O3 — CID 114948452

IUPAC4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol
SMILESCN(CC(O)c1cccc(N)c1)CC1(O)CCOCC1
InChIInChI=1S/C15H24N2O3/c1-17(11-15(19)5-7-20-8-6-15)10-14(18)12-3-2-4-13(16)9-12/h2-4,9,14,18-19H,5-8,10-11,16H2,1H3
InChIKeyNVEJJDZFVYCLHP-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.78
Rot. Bonds5

About 4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol

4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol (PubChem CID 114948452) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol
PubChem CID114948452
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol
SMILESCN(CC(O)c1cccc(N)c1)CC1(O)CCOCC1
InChIInChI=1S/C15H24N2O3/c1-17(11-15(19)5-7-20-8-6-15)10-14(18)12-3-2-4-13(16)9-12/h2-4,9,14,18-19H,5-8,10-11,16H2,1H3
InChIKeyNVEJJDZFVYCLHP-UHFFFAOYSA-N
XLogP0.78
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol
CID 114948472
1-(3-aminophenyl)-2-[methyl(oxan-4-ylmethyl)amino]ethanol
CID 63725224
4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol
CID 114952447
4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol
CID 113499514
1-(3-aminophenyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]ethanol
CID 63877706
4-[[methyl(2-methylpropyl)amino]methyl]oxan-4-ol
CID 115749283
1-(3-aminophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]ethanol
CID 55055156
2-(3-aminophenoxy)-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylacetamide
CID 114946878
1-(3-aminophenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 55055591
4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol
CID 114265312
4-[[(2-amino-1-phenylethyl)-methylamino]methyl]oxan-4-ol
CID 114948371
4-[(3-amino-N,2-dimethylanilino)methyl]oxan-4-ol
CID 114947739

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol (CID 114948452) is 4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol is CN(CC(O)c1cccc(N)c1)CC1(O)CCOCC1.
What is the InChIKey of 4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol?
The InChIKey is NVEJJDZFVYCLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-17(11-15(19)5-7-20-8-6-15)10-14(18)12-3-2-4-13(16)9-12/h2-4,9,14,18-19H,5-8,10-11,16H2,1H3.
What are the key properties of 4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol?
4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol has a molecular weight of 280.37 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 114948452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).