4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride

C12H18ClNO2 — CID 171200827

IUPAC4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(O)c(OCC)c1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-3-5-10(13)9-6-7-11(14)12(8-9)15-4-2;/h3,6-8,10,14H,1,4-5,13H2,2H3;1H/t10-;/m1./s1
InChIKeyDXACZZVIGJFOND-HNCPQSOCSA-N
MW243.73 g/mol
LogP2.79
Rot. Bonds5

About 4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride

4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride (PubChem CID 171200827) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride
PubChem CID171200827
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(O)c(OCC)c1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-3-5-10(13)9-6-7-11(14)12(8-9)15-4-2;/h3,6-8,10,14H,1,4-5,13H2,2H3;1H/t10-;/m1./s1
InChIKeyDXACZZVIGJFOND-HNCPQSOCSA-N
XLogP2.79
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-aminobut-3-enyl)-2-methoxyphenol
CID 55295606
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride
CID 171220395
4-[(1R)-1-aminopentyl]-2-ethoxyphenol;hydrochloride
CID 171200829
4-[(1R)-1-aminohexyl]-2-ethoxyphenol
CID 171200830
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171210412
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-ethoxyphenol;hydrochloride
CID 171200839
4-[(1R)-1-aminopropyl]-2-methoxyphenol;hydrochloride
CID 171203078
4-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 55272146
4-[(S)-amino(cyclopropyl)methyl]-2-ethoxyphenol;hydrochloride
CID 171220383
(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
CID 11521312
2-ethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171287186
(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride
CID 171225026

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride?
The IUPAC name of 4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride (CID 171200827) is 4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride is C=CC[C@@H](N)c1ccc(O)c(OCC)c1.Cl.
What is the InChIKey of 4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride?
The InChIKey is DXACZZVIGJFOND-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-3-5-10(13)9-6-7-11(14)12(8-9)15-4-2;/h3,6-8,10,14H,1,4-5,13H2,2H3;1H/t10-;/m1./s1.
What are the key properties of 4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride?
4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride is sourced from PubChem (CID 171200827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).