ethyl 3-[2-(tert-butylamino)ethylamino]benzoate

C15H24N2O2 — CID 107444793

IUPACethyl 3-[2-(tert-butylamino)ethylamino]benzoate
SMILESCCOC(=O)c1cccc(NCCNC(C)(C)C)c1
InChIInChI=1S/C15H24N2O2/c1-5-19-14(18)12-7-6-8-13(11-12)16-9-10-17-15(2,3)4/h6-8,11,16-17H,5,9-10H2,1-4H3
InChIKeyCPDHUQGORWZTMG-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.66
Rot. Bonds6

About ethyl 3-[2-(tert-butylamino)ethylamino]benzoate

ethyl 3-[2-(tert-butylamino)ethylamino]benzoate (PubChem CID 107444793) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is ethyl 3-[2-(tert-butylamino)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(tert-butylamino)ethylamino]benzoate
PubChem CID107444793
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Nameethyl 3-[2-(tert-butylamino)ethylamino]benzoate
SMILESCCOC(=O)c1cccc(NCCNC(C)(C)C)c1
InChIInChI=1S/C15H24N2O2/c1-5-19-14(18)12-7-6-8-13(11-12)16-9-10-17-15(2,3)4/h6-8,11,16-17H,5,9-10H2,1-4H3
InChIKeyCPDHUQGORWZTMG-UHFFFAOYSA-N
XLogP2.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
CID 43321965
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate
CID 103929675
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate
CID 162366038
ethyl 3-(cyclopentylmethylamino)benzoate
CID 62070865
ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
CID 61319901
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438
ethyl 3-(cyanoamino)benzoate
CID 130015353

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(tert-butylamino)ethylamino]benzoate?
The IUPAC name of ethyl 3-[2-(tert-butylamino)ethylamino]benzoate (CID 107444793) is ethyl 3-[2-(tert-butylamino)ethylamino]benzoate.
What is the SMILES notation for ethyl 3-[2-(tert-butylamino)ethylamino]benzoate?
The canonical SMILES for ethyl 3-[2-(tert-butylamino)ethylamino]benzoate is CCOC(=O)c1cccc(NCCNC(C)(C)C)c1.
What is the InChIKey of ethyl 3-[2-(tert-butylamino)ethylamino]benzoate?
The InChIKey is CPDHUQGORWZTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-5-19-14(18)12-7-6-8-13(11-12)16-9-10-17-15(2,3)4/h6-8,11,16-17H,5,9-10H2,1-4H3.
What are the key properties of ethyl 3-[2-(tert-butylamino)ethylamino]benzoate?
ethyl 3-[2-(tert-butylamino)ethylamino]benzoate has a molecular weight of 264.37 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(tert-butylamino)ethylamino]benzoate is sourced from PubChem (CID 107444793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).