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

C16H26N2O2 — CID 82785674

IUPACethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(C)C(C)C(C)(C)C)c1
InChIInChI=1S/C16H26N2O2/c1-7-20-15(19)12-8-9-13(17)14(10-12)18(6)11(2)16(3,4)5/h8-11H,7,17H2,1-6H3
InChIKeySQCKYSBTCNTKNQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.32
Rot. Bonds4

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

ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate (PubChem CID 82785674) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
PubChem CID82785674
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nameethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(C)C(C)C(C)(C)C)c1
InChIInChI=1S/C16H26N2O2/c1-7-20-15(19)12-8-9-13(17)14(10-12)18(6)11(2)16(3,4)5/h8-11H,7,17H2,1-6H3
InChIKeySQCKYSBTCNTKNQ-UHFFFAOYSA-N
XLogP3.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.32
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

4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzamide
CID 63356484
ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate
CID 148571912
ethyl 4-amino-3-[methyl(3-methylbutyl)amino]benzoate
CID 82785472
ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate
CID 61306432
methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 55009573
ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate
CID 63423710
ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate
CID 82795723
ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate
CID 82785823
ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663470
ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate
CID 82785489
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate
CID 82777016

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate?
The IUPAC name of ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate (CID 82785674) is ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate is CCOC(=O)c1ccc(N)c(N(C)C(C)C(C)(C)C)c1.
What is the InChIKey of ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate?
The InChIKey is SQCKYSBTCNTKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-7-20-15(19)12-8-9-13(17)14(10-12)18(6)11(2)16(3,4)5/h8-11H,7,17H2,1-6H3.
What are the key properties of ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate?
ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate has a molecular weight of 278.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate is sourced from PubChem (CID 82785674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).