1-(2-aminophenyl)propane-1,1-diol

C9H13NO2 — CID 67410259

IUPAC1-(2-aminophenyl)propane-1,1-diol
SMILESCCC(O)(O)c1ccccc1N
InChIInChI=1S/C9H13NO2/c1-2-9(11,12)7-5-3-4-6-8(7)10/h3-6,11-12H,2,10H2,1H3
InChIKeyNCXADSYZKULXIY-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.82
Rot. Bonds2

About 1-(2-aminophenyl)propane-1,1-diol

1-(2-aminophenyl)propane-1,1-diol (PubChem CID 67410259) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(2-aminophenyl)propane-1,1-diol.

Molecular Properties

Compound Name1-(2-aminophenyl)propane-1,1-diol
PubChem CID67410259
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(2-aminophenyl)propane-1,1-diol
SMILESCCC(O)(O)c1ccccc1N
InChIInChI=1S/C9H13NO2/c1-2-9(11,12)7-5-3-4-6-8(7)10/h3-6,11-12H,2,10H2,1H3
InChIKeyNCXADSYZKULXIY-UHFFFAOYSA-N
XLogP0.82
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-aminophenyl)butan-2-yl]aniline
CID 139712406
2-tert-butylaniline
CID 159041627
(1R)-1-(2-aminophenyl)-1-phenylethanol
CID 92860842
aniline;1-phenylpropane-1,1-diol
CID 159835517
2-[2-(2-hydroxybutan-2-yl)phenyl]butan-2-ol
CID 18356493
CID 66809567
CID 66809567
2-(2,4,4-trimethylpentan-2-yl)aniline
CID 67789986
3-amino-3-(2-aminophenyl)pentane-1,5-diol
CID 175884616
2-[2-[4-[2-(2-aminophenyl)propan-2-yl]phenyl]propan-2-yl]aniline
CID 18997970
2-(2-methyltetradecan-2-yl)aniline
CID 46835335
1-(2-aminophenyl)ethane-1,1-disulfonic acid
CID 87755630
1-(2-aminophenyl)-1-phenylhept-2-yn-1-ol
CID 23624790

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)propane-1,1-diol?
The IUPAC name of 1-(2-aminophenyl)propane-1,1-diol (CID 67410259) is 1-(2-aminophenyl)propane-1,1-diol.
What is the SMILES notation for 1-(2-aminophenyl)propane-1,1-diol?
The canonical SMILES for 1-(2-aminophenyl)propane-1,1-diol is CCC(O)(O)c1ccccc1N.
What is the InChIKey of 1-(2-aminophenyl)propane-1,1-diol?
The InChIKey is NCXADSYZKULXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-9(11,12)7-5-3-4-6-8(7)10/h3-6,11-12H,2,10H2,1H3.
What are the key properties of 1-(2-aminophenyl)propane-1,1-diol?
1-(2-aminophenyl)propane-1,1-diol has a molecular weight of 167.21 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)propane-1,1-diol is sourced from PubChem (CID 67410259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).