ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate

C15H24N2O2 — CID 61306432

IUPACethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(C)C(C)C(C)C)c(N)c1
InChIInChI=1S/C15H24N2O2/c1-6-19-15(18)12-7-8-14(13(16)9-12)17(5)11(4)10(2)3/h7-11H,6,16H2,1-5H3
InChIKeyGQRCHJWCIZBNTC-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.93
Rot. Bonds5

About ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate

ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate (PubChem CID 61306432) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate
PubChem CID61306432
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Nameethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(C)C(C)C(C)C)c(N)c1
InChIInChI=1S/C15H24N2O2/c1-6-19-15(18)12-7-8-14(13(16)9-12)17(5)11(4)10(2)3/h7-11H,6,16H2,1-5H3
InChIKeyGQRCHJWCIZBNTC-UHFFFAOYSA-N
XLogP2.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-ethyl-4-[methyl(3-methylbutan-2-yl)amino]benzamide
CID 82999983
ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 82785674
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435
methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 55009573
2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 61308490
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate
CID 113468914
ethyl 4-amino-3-[methyl(3-methylbutyl)amino]benzoate
CID 82785472
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate
CID 107752951
ethyl 3-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoate
CID 54995082
ethyl 4-amino-3-hydroxybenzoate
CID 12784565

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate?
The IUPAC name of ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate (CID 61306432) is ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate is CCOC(=O)c1ccc(N(C)C(C)C(C)C)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate?
The InChIKey is GQRCHJWCIZBNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-6-19-15(18)12-7-8-14(13(16)9-12)17(5)11(4)10(2)3/h7-11H,6,16H2,1-5H3.
What are the key properties of ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate?
ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate has a molecular weight of 264.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate is sourced from PubChem (CID 61306432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).