[4-[(3S)-3-aminopentyl]phenyl] acetate

C13H19NO2 — CID 70393777

IUPAC[4-[(3S)-3-aminopentyl]phenyl] acetate
SMILESCC[C@H](N)CCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H19NO2/c1-3-12(14)7-4-11-5-8-13(9-6-11)16-10(2)15/h5-6,8-9,12H,3-4,7,14H2,1-2H3/t12-/m0/s1
InChIKeyRQTDQHIYKNRHIF-LBPRGKRZSA-N
MW221.30 g/mol
LogP2.28
Rot. Bonds5

About [4-[(3S)-3-aminopentyl]phenyl] acetate

[4-[(3S)-3-aminopentyl]phenyl] acetate (PubChem CID 70393777) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is [4-[(3S)-3-aminopentyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3S)-3-aminopentyl]phenyl] acetate
PubChem CID70393777
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name[4-[(3S)-3-aminopentyl]phenyl] acetate
SMILESCC[C@H](N)CCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H19NO2/c1-3-12(14)7-4-11-5-8-13(9-6-11)16-10(2)15/h5-6,8-9,12H,3-4,7,14H2,1-2H3/t12-/m0/s1
InChIKeyRQTDQHIYKNRHIF-LBPRGKRZSA-N
XLogP2.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.28
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-acetyloxyphenyl) acetate;ethanamine
CID 160806185
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
(4-decylphenyl) acetate
CID 57064765
[4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate
CID 57077990
[4-(3,4-dioxobutyl)phenyl] acetate
CID 171063043
[4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate
CID 57200301
[4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate
CID 46918951
[4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate
CID 71329120
[4-[(dimethylamino)methyl]phenyl] acetate
CID 102268693
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-aminopentyl]phenyl] acetate?
The IUPAC name of [4-[(3S)-3-aminopentyl]phenyl] acetate (CID 70393777) is [4-[(3S)-3-aminopentyl]phenyl] acetate.
What is the SMILES notation for [4-[(3S)-3-aminopentyl]phenyl] acetate?
The canonical SMILES for [4-[(3S)-3-aminopentyl]phenyl] acetate is CC[C@H](N)CCc1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(3S)-3-aminopentyl]phenyl] acetate?
The InChIKey is RQTDQHIYKNRHIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-12(14)7-4-11-5-8-13(9-6-11)16-10(2)15/h5-6,8-9,12H,3-4,7,14H2,1-2H3/t12-/m0/s1.
What are the key properties of [4-[(3S)-3-aminopentyl]phenyl] acetate?
[4-[(3S)-3-aminopentyl]phenyl] acetate has a molecular weight of 221.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-aminopentyl]phenyl] acetate is sourced from PubChem (CID 70393777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).