ethyl 2-amino-5-(2-methylpropylamino)benzoate

C13H20N2O2 — CID 61312656

IUPACethyl 2-amino-5-(2-methylpropylamino)benzoate
SMILESCCOC(=O)c1cc(NCC(C)C)ccc1N
InChIInChI=1S/C13H20N2O2/c1-4-17-13(16)11-7-10(5-6-12(11)14)15-8-9(2)3/h5-7,9,15H,4,8,14H2,1-3H3
InChIKeyWLJFNYMNWRQULG-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.51
Rot. Bonds5

About ethyl 2-amino-5-(2-methylpropylamino)benzoate

ethyl 2-amino-5-(2-methylpropylamino)benzoate (PubChem CID 61312656) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 2-amino-5-(2-methylpropylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(2-methylpropylamino)benzoate
PubChem CID61312656
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl 2-amino-5-(2-methylpropylamino)benzoate
SMILESCCOC(=O)c1cc(NCC(C)C)ccc1N
InChIInChI=1S/C13H20N2O2/c1-4-17-13(16)11-7-10(5-6-12(11)14)15-8-9(2)3/h5-7,9,15H,4,8,14H2,1-3H3
InChIKeyWLJFNYMNWRQULG-UHFFFAOYSA-N
XLogP2.51
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-(2-methylbutylamino)benzoate
CID 62692505
1-[2-amino-5-(2-methylpropylamino)phenyl]ethanone
CID 104612186
ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate
CID 63423124
ethyl 2-amino-5-(heptan-2-ylamino)benzoate
CID 63423299
ethyl 2-amino-5-(4-iodoanilino)benzoate
CID 63425715
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
ethyl 2-amino-5-(oxolan-2-ylmethylamino)benzoate
CID 61305308
methyl 2-amino-5-(4-methylpentylamino)benzoate
CID 63002592
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
2-amino-5-(2,3-dimethylbutylamino)benzoic acid
CID 64598673
ethyl 2-amino-5-(2-ethylanilino)benzoate
CID 63425437
ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate
CID 80586072

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(2-methylpropylamino)benzoate?
The IUPAC name of ethyl 2-amino-5-(2-methylpropylamino)benzoate (CID 61312656) is ethyl 2-amino-5-(2-methylpropylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(2-methylpropylamino)benzoate?
The canonical SMILES for ethyl 2-amino-5-(2-methylpropylamino)benzoate is CCOC(=O)c1cc(NCC(C)C)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(2-methylpropylamino)benzoate?
The InChIKey is WLJFNYMNWRQULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-17-13(16)11-7-10(5-6-12(11)14)15-8-9(2)3/h5-7,9,15H,4,8,14H2,1-3H3.
What are the key properties of ethyl 2-amino-5-(2-methylpropylamino)benzoate?
ethyl 2-amino-5-(2-methylpropylamino)benzoate has a molecular weight of 236.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(2-methylpropylamino)benzoate is sourced from PubChem (CID 61312656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).