2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol

C10H13NO2 — CID 130741330

IUPAC2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol
SMILESC=C[C@H](N)c1c(O)cccc1CO
InChIInChI=1S/C10H13NO2/c1-2-8(11)10-7(6-12)4-3-5-9(10)13/h2-5,8,12-13H,1,6,11H2/t8-/m0/s1
InChIKeyVGONKRFYPJBAMJ-QMMMGPOBSA-N
MW179.22 g/mol
LogP1.07
Rot. Bonds3

About 2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol

2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol (PubChem CID 130741330) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol.

Molecular Properties

Compound Name2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol
PubChem CID130741330
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol
SMILESC=C[C@H](N)c1c(O)cccc1CO
InChIInChI=1S/C10H13NO2/c1-2-8(11)10-7(6-12)4-3-5-9(10)13/h2-5,8,12-13H,1,6,11H2/t8-/m0/s1
InChIKeyVGONKRFYPJBAMJ-QMMMGPOBSA-N
XLogP1.07
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol?
The IUPAC name of 2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol (CID 130741330) is 2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol.
What is the SMILES notation for 2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol?
The canonical SMILES for 2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol is C=C[C@H](N)c1c(O)cccc1CO.
What is the InChIKey of 2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol?
The InChIKey is VGONKRFYPJBAMJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-8(11)10-7(6-12)4-3-5-9(10)13/h2-5,8,12-13H,1,6,11H2/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol?
2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol has a molecular weight of 179.22 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoprop-2-enyl]-3-(hydroxymethyl)phenol is sourced from PubChem (CID 130741330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).