[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride

C13H20ClNO2 — CID 171209800

IUPAC[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@H](N)CC(C)C)cc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-9(2)8-13(14)11-4-6-12(7-5-11)16-10(3)15;/h4-7,9,13H,8,14H2,1-3H3;1H/t13-;/m1./s1
InChIKeyYCNDRJQHDCRABI-BTQNPOSSSA-N
MW257.76 g/mol
LogP3.08
Rot. Bonds4

About [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride

[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride (PubChem CID 171209800) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
PubChem CID171209800
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@H](N)CC(C)C)cc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-9(2)8-13(14)11-4-6-12(7-5-11)16-10(3)15;/h4-7,9,13H,8,14H2,1-3H3;1H/t13-;/m1./s1
InChIKeyYCNDRJQHDCRABI-BTQNPOSSSA-N
XLogP3.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
CID 171209799
[4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride
CID 171313184
[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride
CID 171229428
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
CID 171229400
[4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate
CID 122519114
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride
CID 171242944
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
4-[(1R)-1-amino-3-methylbutyl]phenol
CID 130812675
[4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate
CID 171192289
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
[4-[amino(cyano)methyl]phenyl] acetate
CID 45091437

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride (CID 171209800) is [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride is CC(=O)Oc1ccc([C@H](N)CC(C)C)cc1.Cl.
What is the InChIKey of [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride?
The InChIKey is YCNDRJQHDCRABI-BTQNPOSSSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-9(2)8-13(14)11-4-6-12(7-5-11)16-10(3)15;/h4-7,9,13H,8,14H2,1-3H3;1H/t13-;/m1./s1.
What are the key properties of [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride?
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 171209800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).