3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol

C13H22N2O2 — CID 82850437

IUPAC3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol
SMILESCCCN(Cc1cccc(N)c1)CC(O)CO
InChIInChI=1S/C13H22N2O2/c1-2-6-15(9-13(17)10-16)8-11-4-3-5-12(14)7-11/h3-5,7,13,16-17H,2,6,8-10,14H2,1H3
InChIKeyLYDLBYICFKSLFI-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.83
Rot. Bonds7

About 3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol

3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol (PubChem CID 82850437) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol
PubChem CID82850437
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol
SMILESCCCN(Cc1cccc(N)c1)CC(O)CO
InChIInChI=1S/C13H22N2O2/c1-2-6-15(9-13(17)10-16)8-11-4-3-5-12(14)7-11/h3-5,7,13,16-17H,2,6,8-10,14H2,1H3
InChIKeyLYDLBYICFKSLFI-UHFFFAOYSA-N
XLogP0.83
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.83
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

3-[[2-methylpentyl(propyl)amino]methyl]aniline
CID 62265016
3-(3-amino-N-propylanilino)propane-1,2-diol
CID 82850677
1-[(3-methylphenyl)methyl-propylamino]pentan-2-ol
CID 46007418
3-[[(4-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459720
2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
CID 43459714
3-[[ethyl(2-methylpropyl)amino]methyl]aniline
CID 43273295
1-(3-aminophenyl)-2-(dipropylamino)ethanol
CID 55055730
3-[benzyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 3825046
2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide
CID 43459726
3-[[ethyl(4-methylpentyl)amino]methyl]aniline
CID 83157449
2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile
CID 43459753
3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
CID 55041381

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol?
The IUPAC name of 3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol (CID 82850437) is 3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol.
What is the SMILES notation for 3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol?
The canonical SMILES for 3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol is CCCN(Cc1cccc(N)c1)CC(O)CO.
What is the InChIKey of 3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol?
The InChIKey is LYDLBYICFKSLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-2-6-15(9-13(17)10-16)8-11-4-3-5-12(14)7-11/h3-5,7,13,16-17H,2,6,8-10,14H2,1H3.
What are the key properties of 3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol?
3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol has a molecular weight of 238.33 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol is sourced from PubChem (CID 82850437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).