4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride

C11H16ClNO3 — CID 171219306

IUPAC4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride
SMILESC=C[C@H](N)c1cc(OC)c(O)c(OC)c1.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3;/h4-6,8,13H,1,12H2,2-3H3;1H/t8-;/m0./s1
InChIKeyONHUXSOWUQHROU-QRPNPIFTSA-N
MW245.71 g/mol
LogP2.02
Rot. Bonds4

About 4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride

4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride (PubChem CID 171219306) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride
PubChem CID171219306
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride
SMILESC=C[C@H](N)c1cc(OC)c(O)c(OC)c1.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3;/h4-6,8,13H,1,12H2,2-3H3;1H/t8-;/m0./s1
InChIKeyONHUXSOWUQHROU-QRPNPIFTSA-N
XLogP2.02
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075
(1R)-1-(4-fluoro-3-methoxyphenyl)prop-2-en-1-amine;hydrochloride
CID 171205858
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199777
(1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine
CID 55270647
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol
CID 171199776
4-[(1R)-1-aminoprop-2-enyl]-2,6-dichlorophenol;hydrochloride
CID 171205225
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219342
4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride
CID 171217313
(1R)-1-(4-methoxy-3,5-dimethylphenyl)prop-2-en-1-amine
CID 55274807
(2R)-2-amino-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
CID 124634776
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride (CID 171219306) is 4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride is C=C[C@H](N)c1cc(OC)c(O)c(OC)c1.Cl.
What is the InChIKey of 4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride?
The InChIKey is ONHUXSOWUQHROU-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H15NO3.ClH/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3;/h4-6,8,13H,1,12H2,2-3H3;1H/t8-;/m0./s1.
What are the key properties of 4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride?
4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride has a molecular weight of 245.71 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171219306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).