ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene

C20H27NO2 — CID 145264208

IUPACethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene
SMILESCCOC(=O)C(C)CCN.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C7H15NO2/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-10-7(9)6(2)4-5-8/h2-10H,1H3;6H,3-5,8H2,1-2H3
InChIKeyJNFYKCIRERQDPF-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.20
Rot. Bonds5

About ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene

ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene (PubChem CID 145264208) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene.

Molecular Properties

Compound Nameethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene
PubChem CID145264208
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Nameethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene
SMILESCCOC(=O)C(C)CCN.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C7H15NO2/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-10-7(9)6(2)4-5-8/h2-10H,1H3;6H,3-5,8H2,1-2H3
InChIKeyJNFYKCIRERQDPF-UHFFFAOYSA-N
XLogP4.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene?
The IUPAC name of ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene (CID 145264208) is ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene.
What is the SMILES notation for ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene?
The canonical SMILES for ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene is CCOC(=O)C(C)CCN.Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene?
The InChIKey is JNFYKCIRERQDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C7H15NO2/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-10-7(9)6(2)4-5-8/h2-10H,1H3;6H,3-5,8H2,1-2H3.
What are the key properties of ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene?
ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene has a molecular weight of 313.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene is sourced from PubChem (CID 145264208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).