(1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride

C13H18ClNO2 — CID 173341701

IUPAC(1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride
SMILESC=C(C)C(=O)OC(C)C(N)c1ccccc1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-9(2)13(15)16-10(3)12(14)11-7-5-4-6-8-11;/h4-8,10,12H,1,14H2,2-3H3;1H
InChIKeyDRJLXLIJENYRRS-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.62
Rot. Bonds4

About (1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride

(1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride (PubChem CID 173341701) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is (1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride.

Molecular Properties

Compound Name(1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride
PubChem CID173341701
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name(1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride
SMILESC=C(C)C(=O)OC(C)C(N)c1ccccc1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-9(2)13(15)16-10(3)12(14)11-7-5-4-6-8-11;/h4-8,10,12H,1,14H2,2-3H3;1H
InChIKeyDRJLXLIJENYRRS-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate
CID 174771336
[1-(diethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate
CID 175089651
ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
CID 22590329
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
CID 175128575
[(2R)-2-hydroxy-2-phenylacetyl] 2-methylprop-2-enoate
CID 88758596
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
benzhydryl acetate;hydrazine
CID 122610283
4-aminopentan-2-yl 2-methylprop-2-enoate;diphenylmethanone
CID 175127791
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
(4-hydroxy-4-phenylpentan-2-yl) 2-methylprop-2-enoate
CID 145165282

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride?
The IUPAC name of (1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride (CID 173341701) is (1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride.
What is the SMILES notation for (1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride?
The canonical SMILES for (1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride is C=C(C)C(=O)OC(C)C(N)c1ccccc1.Cl.
What is the InChIKey of (1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride?
The InChIKey is DRJLXLIJENYRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c1-9(2)13(15)16-10(3)12(14)11-7-5-4-6-8-11;/h4-8,10,12H,1,14H2,2-3H3;1H.
What are the key properties of (1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride?
(1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride has a molecular weight of 255.75 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride is sourced from PubChem (CID 173341701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).