(3-amino-1-phenylbutan-2-yl) acetate

C12H17NO2 — CID 66681091

IUPAC(3-amino-1-phenylbutan-2-yl) acetate
SMILESCC(=O)OC(Cc1ccccc1)C(C)N
InChIInChI=1S/C12H17NO2/c1-9(13)12(15-10(2)14)8-11-6-4-3-5-7-11/h3-7,9,12H,8,13H2,1-2H3
InChIKeyLNUPFPPTEFVKJX-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.51
Rot. Bonds4

About (3-amino-1-phenylbutan-2-yl) acetate

(3-amino-1-phenylbutan-2-yl) acetate (PubChem CID 66681091) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3-amino-1-phenylbutan-2-yl) acetate.

Molecular Properties

Compound Name(3-amino-1-phenylbutan-2-yl) acetate
PubChem CID66681091
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3-amino-1-phenylbutan-2-yl) acetate
SMILESCC(=O)OC(Cc1ccccc1)C(C)N
InChIInChI=1S/C12H17NO2/c1-9(13)12(15-10(2)14)8-11-6-4-3-5-7-11/h3-7,9,12H,8,13H2,1-2H3
InChIKeyLNUPFPPTEFVKJX-UHFFFAOYSA-N
XLogP1.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-amino-1-(4-hydroxyphenyl)butan-2-yl] acetate
CID 66681002
(6-hydroxy-2-methyl-1-phenylhexan-3-yl) acetate
CID 18942947
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
[(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate
CID 10585224
[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate
CID 121462545
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721

Frequently Asked Questions

What is the IUPAC name of (3-amino-1-phenylbutan-2-yl) acetate?
The IUPAC name of (3-amino-1-phenylbutan-2-yl) acetate (CID 66681091) is (3-amino-1-phenylbutan-2-yl) acetate.
What is the SMILES notation for (3-amino-1-phenylbutan-2-yl) acetate?
The canonical SMILES for (3-amino-1-phenylbutan-2-yl) acetate is CC(=O)OC(Cc1ccccc1)C(C)N.
What is the InChIKey of (3-amino-1-phenylbutan-2-yl) acetate?
The InChIKey is LNUPFPPTEFVKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(13)12(15-10(2)14)8-11-6-4-3-5-7-11/h3-7,9,12H,8,13H2,1-2H3.
What are the key properties of (3-amino-1-phenylbutan-2-yl) acetate?
(3-amino-1-phenylbutan-2-yl) acetate has a molecular weight of 207.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-phenylbutan-2-yl) acetate is sourced from PubChem (CID 66681091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).