ethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate

C14H22N2O — CID 142882762

IUPACethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate
SMILESCCO/C(=N\Cc1ccccc1)[C@H](N)C(C)C
InChIInChI=1S/C14H22N2O/c1-4-17-14(13(15)11(2)3)16-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10,15H2,1-3H3/b16-14-/t13-/m1/s1
InChIKeyXEYOFWVEGWONDG-XUVDNFPMSA-N
MW234.34 g/mol
LogP2.60
Rot. Bonds5

About ethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate

ethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate (PubChem CID 142882762) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is ethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate.

Molecular Properties

Compound Nameethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate
PubChem CID142882762
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Nameethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate
SMILESCCO/C(=N\Cc1ccccc1)[C@H](N)C(C)C
InChIInChI=1S/C14H22N2O/c1-4-17-14(13(15)11(2)3)16-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10,15H2,1-3H3/b16-14-/t13-/m1/s1
InChIKeyXEYOFWVEGWONDG-XUVDNFPMSA-N
XLogP2.60
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-ethyl-4-phenyl-4,5-dihydro-1,3-oxazole
CID 102475498
Ethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate
CID 123366792
2-(2-fluorobutoxy)-N'-[(2-fluorophenyl)methyl]ethanimidamide
CID 123610723
methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate
CID 155718546
methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate
CID 155718624
methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate
CID 156843898
(1S)-1-[4-(3-fluorophenyl)-6H-1,3-oxazin-2-yl]ethanamine
CID 163490539
(3R)-5-ethoxy-3-(3-fluorophenyl)-6-methyl-1,2,3,6-tetrahydropyrazine
CID 173628952
N-[(1R)-2-methoxy-1-phenylethyl]-2-methylpropan-1-imine
CID 10465557
N-benzyl-3-methyloxolan-2-imine
CID 11084634
2-Benzyl-3,6-diethoxy-2,5-dihydropyrazine
CID 134870271
N-benzyl-3-methyloxan-2-imine
CID 134893941

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate?
The IUPAC name of ethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate (CID 142882762) is ethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate.
What is the SMILES notation for ethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate?
The canonical SMILES for ethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate is CCO/C(=N\Cc1ccccc1)[C@H](N)C(C)C.
What is the InChIKey of ethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate?
The InChIKey is XEYOFWVEGWONDG-XUVDNFPMSA-N. The full InChI is InChI=1S/C14H22N2O/c1-4-17-14(13(15)11(2)3)16-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10,15H2,1-3H3/b16-14-/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate?
ethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate has a molecular weight of 234.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-amino-N-benzyl-3-methylbutanimidate is sourced from PubChem (CID 142882762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).