3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol

C11H18N2O2 — CID 170828089

IUPAC3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol
SMILESNCCc1ccc(C(O)C(O)CN)cc1
InChIInChI=1S/C11H18N2O2/c12-6-5-8-1-3-9(4-2-8)11(15)10(14)7-13/h1-4,10-11,14-15H,5-7,12-13H2
InChIKeyDVCNHAVBTGGWIZ-UHFFFAOYSA-N
MW210.28 g/mol
LogP-0.46
Rot. Bonds5

About 3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol

3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol (PubChem CID 170828089) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol
PubChem CID170828089
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol
SMILESNCCc1ccc(C(O)C(O)CN)cc1
InChIInChI=1S/C11H18N2O2/c12-6-5-8-1-3-9(4-2-8)11(15)10(14)7-13/h1-4,10-11,14-15H,5-7,12-13H2
InChIKeyDVCNHAVBTGGWIZ-UHFFFAOYSA-N
XLogP-0.46
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(4-butylphenyl)propane-1,2-diol
CID 170828276
1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892061
3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870282
ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate
CID 170828878
2-[4-(2-aminoethyl)phenyl]ethanamine;hydroiodide
CID 175484243
2-[4-(2-aminoethyl)phenyl]ethanamine;hydrochloride
CID 68536204
[4-(2-aminoethyl)phenyl]-(2-fluorophenyl)methanol
CID 82026510
3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
CID 170829272
3-amino-1-(6-chloro-3-pyridinyl)propane-1,2-diol
CID 170827531
4-amino-1-(4-bromophenyl)butane-1,2-diol
CID 171882308
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
3-azido-1-[4-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 170825964

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol (CID 170828089) is 3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol is NCCc1ccc(C(O)C(O)CN)cc1.
What is the InChIKey of 3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol?
The InChIKey is DVCNHAVBTGGWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c12-6-5-8-1-3-9(4-2-8)11(15)10(14)7-13/h1-4,10-11,14-15H,5-7,12-13H2.
What are the key properties of 3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol?
3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol has a molecular weight of 210.28 g/mol, XLogP of -0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 170828089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).