[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride

C14H20ClNO3 — CID 171210902

IUPAC[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESC=C(C)C[C@@H](N)c1ccc(OC(C)=O)c(OC)c1.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-9(2)7-12(15)11-5-6-13(18-10(3)16)14(8-11)17-4;/h5-6,8,12H,1,7,15H2,2-4H3;1H/t12-;/m1./s1
InChIKeyBKVZKWWLCWXGDY-UTONKHPSSA-N
MW285.77 g/mol
LogP3.01
Rot. Bonds5

About [4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride

[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride (PubChem CID 171210902) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is [4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride
PubChem CID171210902
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESC=C(C)C[C@@H](N)c1ccc(OC(C)=O)c(OC)c1.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-9(2)7-12(15)11-5-6-13(18-10(3)16)14(8-11)17-4;/h5-6,8,12H,1,7,15H2,2-4H3;1H/t12-;/m1./s1
InChIKeyBKVZKWWLCWXGDY-UTONKHPSSA-N
XLogP3.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487
(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 171225050
1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 105004270
(1S)-1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 171221019
[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971
[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride
CID 171229428
[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
CID 171250068
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171250065
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
1-(3,4-dimethoxyphenyl)-3-methylidenepentan-1-amine
CID 66046502

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride (CID 171210902) is [4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride is C=C(C)C[C@@H](N)c1ccc(OC(C)=O)c(OC)c1.Cl.
What is the InChIKey of [4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride?
The InChIKey is BKVZKWWLCWXGDY-UTONKHPSSA-N. The full InChI is InChI=1S/C14H19NO3.ClH/c1-9(2)7-12(15)11-5-6-13(18-10(3)16)14(8-11)17-4;/h5-6,8,12H,1,7,15H2,2-4H3;1H/t12-;/m1./s1.
What are the key properties of [4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride?
[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 171210902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).