[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride

C13H18ClNO2 — CID 171229428

IUPAC[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(OC(C)=O)cc1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-9(2)8-13(14)11-4-6-12(7-5-11)16-10(3)15;/h4-7,13H,1,8,14H2,2-3H3;1H/t13-;/m0./s1
InChIKeyZKSZSNVCQCFLOB-ZOWNYOTGSA-N
MW255.75 g/mol
LogP3.00
Rot. Bonds4

About [4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride

[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride (PubChem CID 171229428) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is [4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride
PubChem CID171229428
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(OC(C)=O)cc1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-9(2)8-13(14)11-4-6-12(7-5-11)16-10(3)15;/h4-7,13H,1,8,14H2,2-3H3;1H/t13-;/m0./s1
InChIKeyZKSZSNVCQCFLOB-ZOWNYOTGSA-N
XLogP3.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
CID 171209800
[4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride
CID 171313184
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
CID 171209799
[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171210902
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
CID 171229400
(1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171228277
(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
CID 130989094
(1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride
CID 171217926
(1R)-1-(4-iodophenyl)-3-methylbut-3-en-1-amine
CID 130815078
(1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine
CID 171230798
(1R)-1-(4-ethylphenyl)-3-methylbut-3-en-1-amine
CID 171211237
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride
CID 171242944

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride (CID 171229428) is [4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride is C=C(C)C[C@H](N)c1ccc(OC(C)=O)cc1.Cl.
What is the InChIKey of [4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride?
The InChIKey is ZKSZSNVCQCFLOB-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c1-9(2)8-13(14)11-4-6-12(7-5-11)16-10(3)15;/h4-7,13H,1,8,14H2,2-3H3;1H/t13-;/m0./s1.
What are the key properties of [4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride?
[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride has a molecular weight of 255.75 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 171229428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).