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

C13H19NO2 — CID 171209799

IUPAC[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@H](N)CC(C)C)cc1
InChIInChI=1S/C13H19NO2/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/t13-/m1/s1
InChIKeyCLMCXOMVVUOWEH-CYBMUJFWSA-N
MW221.30 g/mol
LogP2.66
Rot. Bonds4

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

[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate (PubChem CID 171209799) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
PubChem CID171209799
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@H](N)CC(C)C)cc1
InChIInChI=1S/C13H19NO2/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/t13-/m1/s1
InChIKeyCLMCXOMVVUOWEH-CYBMUJFWSA-N
XLogP2.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride
CID 171229428
[4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate
CID 122519114
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
CID 171229400
[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
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
[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?
The IUPAC name of [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate (CID 171209799) is [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate.
What is the SMILES notation for [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate?
The canonical SMILES for [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate is CC(=O)Oc1ccc([C@H](N)CC(C)C)cc1.
What is the InChIKey of [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate?
The InChIKey is CLMCXOMVVUOWEH-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19NO2/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/t13-/m1/s1.
What are the key properties of [4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate?
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate has a molecular weight of 221.30 g/mol, XLogP of 2.66, 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 is sourced from PubChem (CID 171209799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).