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

C13H22N2O2 — CID 113499514

IUPAC4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol
SMILESCC(O)CCN(C)CC(O)c1cccc(N)c1
InChIInChI=1S/C13H22N2O2/c1-10(16)6-7-15(2)9-13(17)11-4-3-5-12(14)8-11/h3-5,8,10,13,16-17H,6-7,9,14H2,1-2H3
InChIKeyCDSUWSVYJGVMQF-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.00
Rot. Bonds6

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

4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol (PubChem CID 113499514) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol
PubChem CID113499514
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol
SMILESCC(O)CCN(C)CC(O)c1cccc(N)c1
InChIInChI=1S/C13H22N2O2/c1-10(16)6-7-15(2)9-13(17)11-4-3-5-12(14)8-11/h3-5,8,10,13,16-17H,6-7,9,14H2,1-2H3
InChIKeyCDSUWSVYJGVMQF-UHFFFAOYSA-N
XLogP1.00
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 62265077
1-(3-aminophenyl)-2-(dipropylamino)ethanol
CID 55055730
1-(3-aminophenyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]ethanol
CID 63877706
1-(3-aminophenyl)-2-[2-methylpropyl(propan-2-yl)amino]ethanol
CID 55055157
1-(3-aminophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]ethanol
CID 55055156
1-(3-aminophenyl)-2-[methyl(oxan-4-ylmethyl)amino]ethanol
CID 63725224
4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol
CID 114948452
1-[(3-amino-3-phenylpropyl)-methylamino]propan-2-ol
CID 62613948
1-(3-aminophenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 55055591
4-(3-aminophenyl)-4-hydroxy-N-methylbutanamide
CID 82113079
1-(3-aminophenoxy)-3-[methyl(3-methylbutyl)amino]propan-2-ol
CID 61425754
4-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]butan-2-ol
CID 111476844

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol?
The IUPAC name of 4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol (CID 113499514) is 4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol.
What is the SMILES notation for 4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol?
The canonical SMILES for 4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol is CC(O)CCN(C)CC(O)c1cccc(N)c1.
What is the InChIKey of 4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol?
The InChIKey is CDSUWSVYJGVMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(16)6-7-15(2)9-13(17)11-4-3-5-12(14)8-11/h3-5,8,10,13,16-17H,6-7,9,14H2,1-2H3.
What are the key properties of 4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol?
4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol has a molecular weight of 238.33 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]butan-2-ol is sourced from PubChem (CID 113499514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).