[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium

C9H15N2O2+ — CID 137333878

IUPAC[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium
SMILESNc1ccc([C@@H](O)[C@H]([NH3+])CO)cc1
InChIInChI=1S/C9H14N2O2/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8-9,12-13H,5,10-11H2/p+1/t8-,9-/m1/s1
InChIKeyHOSHJSFGXZIFCZ-RKDXNWHRSA-O
MW183.23 g/mol
LogP-1.10
Rot. Bonds3

About [(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium

[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium (PubChem CID 137333878) has the molecular formula C9H15N2O2+ and a molecular weight of 183.23 g/mol. Its IUPAC name is [(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium.

Molecular Properties

Compound Name[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium
PubChem CID137333878
Molecular FormulaC9H15N2O2+
Molecular Weight183.23 g/mol
Exact Mass183.11
IUPAC Name[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium
SMILESNc1ccc([C@@H](O)[C@H]([NH3+])CO)cc1
InChIInChI=1S/C9H14N2O2/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8-9,12-13H,5,10-11H2/p+1/t8-,9-/m1/s1
InChIKeyHOSHJSFGXZIFCZ-RKDXNWHRSA-O
XLogP-1.10
TPSA94.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium?
The IUPAC name of [(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium (CID 137333878) is [(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium.
What is the SMILES notation for [(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium?
The canonical SMILES for [(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium is Nc1ccc([C@@H](O)[C@H]([NH3+])CO)cc1.
What is the InChIKey of [(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium?
The InChIKey is HOSHJSFGXZIFCZ-RKDXNWHRSA-O. The full InChI is InChI=1S/C9H14N2O2/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8-9,12-13H,5,10-11H2/p+1/t8-,9-/m1/s1.
What are the key properties of [(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium?
[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium has a molecular weight of 183.23 g/mol, XLogP of -1.10, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium is sourced from PubChem (CID 137333878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).