2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol

C11H18N2O2 — CID 18472400

IUPAC2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol
SMILESCN(Cc1ccc(N)cc1)C(CO)CO
InChIInChI=1S/C11H18N2O2/c1-13(11(7-14)8-15)6-9-2-4-10(12)5-3-9/h2-5,11,14-15H,6-8,12H2,1H3
InChIKeyVOFNNRMJAAMDJR-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.05
Rot. Bonds5

About 2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol

2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol (PubChem CID 18472400) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol
PubChem CID18472400
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol
SMILESCN(Cc1ccc(N)cc1)C(CO)CO
InChIInChI=1S/C11H18N2O2/c1-13(11(7-14)8-15)6-9-2-4-10(12)5-3-9/h2-5,11,14-15H,6-8,12H2,1H3
InChIKeyVOFNNRMJAAMDJR-UHFFFAOYSA-N
XLogP0.05
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[hexan-3-yl(methyl)amino]methyl]aniline
CID 143173998
2-[(4-aminophenyl)methyl-methylamino]-N,N-dimethylpropanamide
CID 43458331
2-[(4-aminophenyl)methyl-methylamino]ethanol
CID 23507043
3-[(4-aminophenyl)methyl-methylamino]butanenitrile
CID 63225440
2-[[4-(aminomethyl)phenyl]methyl-methylamino]propan-1-ol
CID 104551473
2-[(4-aminophenyl)methyl-methylamino]-N-ethylpropanamide
CID 43458316
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
2-[(4-aminophenyl)methyl-methylamino]-N-propylpropanamide
CID 43383798
2-[(4-aminophenyl)methyl-methylamino]-N-(2-methylpropyl)propanamide
CID 43458328
3-amino-2-[furan-3-ylmethyl(methyl)amino]propan-1-ol
CID 104710880
3-amino-2-[methyl-[(3-methylphenyl)methyl]amino]propan-1-ol
CID 104710864
3-methyl-2-[methyl-[[4-(2-methylpropyl)phenyl]methyl]amino]butan-1-ol
CID 115137587

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol?
The IUPAC name of 2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol (CID 18472400) is 2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol is CN(Cc1ccc(N)cc1)C(CO)CO.
What is the InChIKey of 2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol?
The InChIKey is VOFNNRMJAAMDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-13(11(7-14)8-15)6-9-2-4-10(12)5-3-9/h2-5,11,14-15H,6-8,12H2,1H3.
What are the key properties of 2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol?
2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol has a molecular weight of 210.28 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl-methylamino]propane-1,3-diol is sourced from PubChem (CID 18472400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).