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

C14H22N2O2 — CID 62692505

IUPACethyl 2-amino-5-(2-methylbutylamino)benzoate
SMILESCCOC(=O)c1cc(NCC(C)CC)ccc1N
InChIInChI=1S/C14H22N2O2/c1-4-10(3)9-16-11-6-7-13(15)12(8-11)14(17)18-5-2/h6-8,10,16H,4-5,9,15H2,1-3H3
InChIKeyNEQNKPXNCBCRHP-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.90
Rot. Bonds6

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

ethyl 2-amino-5-(2-methylbutylamino)benzoate (PubChem CID 62692505) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 2-amino-5-(2-methylbutylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(2-methylbutylamino)benzoate
PubChem CID62692505
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethyl 2-amino-5-(2-methylbutylamino)benzoate
SMILESCCOC(=O)c1cc(NCC(C)CC)ccc1N
InChIInChI=1S/C14H22N2O2/c1-4-10(3)9-16-11-6-7-13(15)12(8-11)14(17)18-5-2/h6-8,10,16H,4-5,9,15H2,1-3H3
InChIKeyNEQNKPXNCBCRHP-UHFFFAOYSA-N
XLogP2.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.90
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-methylpropylamino)benzoate
CID 61312656
methyl 2-fluoro-5-(2-methylbutylamino)benzoate
CID 43715350
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-butan-2-ylbenzoate
CID 60836112
ethyl 2-amino-5-(4-iodoanilino)benzoate
CID 63425715
1-[2-amino-5-(2-methylpropylamino)phenyl]ethanone
CID 104612186
2-amino-5-(2,3-dimethylbutylamino)benzoic acid
CID 64598673
ethyl 2-amino-5-(2-ethylanilino)benzoate
CID 63425437
ethyl 2-amino-5-(oxolan-2-ylmethylamino)benzoate
CID 61305308
ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate
CID 80586072
ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
CID 62132540

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(2-methylbutylamino)benzoate?
The IUPAC name of ethyl 2-amino-5-(2-methylbutylamino)benzoate (CID 62692505) is ethyl 2-amino-5-(2-methylbutylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(2-methylbutylamino)benzoate?
The canonical SMILES for ethyl 2-amino-5-(2-methylbutylamino)benzoate is CCOC(=O)c1cc(NCC(C)CC)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(2-methylbutylamino)benzoate?
The InChIKey is NEQNKPXNCBCRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-10(3)9-16-11-6-7-13(15)12(8-11)14(17)18-5-2/h6-8,10,16H,4-5,9,15H2,1-3H3.
What are the key properties of ethyl 2-amino-5-(2-methylbutylamino)benzoate?
ethyl 2-amino-5-(2-methylbutylamino)benzoate has a molecular weight of 250.34 g/mol, XLogP of 2.90, 6 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-methylbutylamino)benzoate is sourced from PubChem (CID 62692505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).