2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride

C11H16ClNO2 — CID 171235923

IUPAC2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride
SMILESC=CC[C@H](N)c1c(O)cccc1OC.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-3-5-8(12)11-9(13)6-4-7-10(11)14-2;/h3-4,6-8,13H,1,5,12H2,2H3;1H/t8-;/m0./s1
InChIKeyKGCGFTRLMXGLHJ-QRPNPIFTSA-N
MW229.71 g/mol
LogP2.40
Rot. Bonds4

About 2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride

2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride (PubChem CID 171235923) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride
PubChem CID171235923
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride
SMILESC=CC[C@H](N)c1c(O)cccc1OC.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-3-5-8(12)11-9(13)6-4-7-10(11)14-2;/h3-4,6-8,13H,1,5,12H2,2H3;1H/t8-;/m0./s1
InChIKeyKGCGFTRLMXGLHJ-QRPNPIFTSA-N
XLogP2.40
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.40
H-Bond Donors ≤ 52
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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Related Compounds

(1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171220704
2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol
CID 171235946
2-[(1S)-1-aminopropyl]-3-methoxyphenol;hydrochloride
CID 171235918
2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207086
2-(1-amino-2-hydroxyethyl)-3-methoxyphenol
CID 77129655
2-[(1R)-1-amino-4-hydroxybutyl]-3-methoxyphenol;hydrochloride
CID 171216328
2-[(1R)-1-aminopentyl]-3-methoxyphenol;hydrochloride
CID 171216291
2-[(1R)-1-amino-2-cyclopropylethyl]-3-methoxyphenol
CID 171216296
4-(1-aminobut-3-enyl)-2-methoxyphenol
CID 55295606
1-[(1S)-1-aminobut-3-enyl]naphthalen-2-ol;hydrochloride
CID 171232050
2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one
CID 116811614
3-[(1R)-1-aminobut-3-enyl]-4-methoxyphenol
CID 55296324

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride (CID 171235923) is 2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride is C=CC[C@H](N)c1c(O)cccc1OC.Cl.
What is the InChIKey of 2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride?
The InChIKey is KGCGFTRLMXGLHJ-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H15NO2.ClH/c1-3-5-8(12)11-9(13)6-4-7-10(11)14-2;/h3-4,6-8,13H,1,5,12H2,2H3;1H/t8-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride?
2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride has a molecular weight of 229.71 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride is sourced from PubChem (CID 171235923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).