butyl 3-[2-(dimethylamino)ethylamino]benzoate

C15H24N2O2 — CID 82096521

IUPACbutyl 3-[2-(dimethylamino)ethylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NCCN(C)C)c1
InChIInChI=1S/C15H24N2O2/c1-4-5-11-19-15(18)13-7-6-8-14(12-13)16-9-10-17(2)3/h6-8,12,16H,4-5,9-11H2,1-3H3
InChIKeyCSBMGDKNTOMMTI-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.62
Rot. Bonds8

About butyl 3-[2-(dimethylamino)ethylamino]benzoate

butyl 3-[2-(dimethylamino)ethylamino]benzoate (PubChem CID 82096521) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is butyl 3-[2-(dimethylamino)ethylamino]benzoate.

Molecular Properties

Compound Namebutyl 3-[2-(dimethylamino)ethylamino]benzoate
PubChem CID82096521
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Namebutyl 3-[2-(dimethylamino)ethylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NCCN(C)C)c1
InChIInChI=1S/C15H24N2O2/c1-4-5-11-19-15(18)13-7-6-8-14(12-13)16-9-10-17(2)3/h6-8,12,16H,4-5,9-11H2,1-3H3
InChIKeyCSBMGDKNTOMMTI-UHFFFAOYSA-N
XLogP2.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096552
butyl 3-(3-hydroxypropylamino)benzoate
CID 82096520
butyl 3-(4-aminobutylamino)benzoate
CID 117097372
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
butyl 3-carbamoylbenzoate
CID 112725414
dodecyl 3-(chloroamino)benzoate
CID 88633538
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
butyl 3-(2-aminoethylsulfamoylamino)benzoate
CID 84761011
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-(dimethylamino)propyl 3-aminobenzoate
CID 114526412
2-(dimethylamino)ethyl 3-bromobenzoate;hydrochloride
CID 2912299

Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-(dimethylamino)ethylamino]benzoate?
The IUPAC name of butyl 3-[2-(dimethylamino)ethylamino]benzoate (CID 82096521) is butyl 3-[2-(dimethylamino)ethylamino]benzoate.
What is the SMILES notation for butyl 3-[2-(dimethylamino)ethylamino]benzoate?
The canonical SMILES for butyl 3-[2-(dimethylamino)ethylamino]benzoate is CCCCOC(=O)c1cccc(NCCN(C)C)c1.
What is the InChIKey of butyl 3-[2-(dimethylamino)ethylamino]benzoate?
The InChIKey is CSBMGDKNTOMMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-4-5-11-19-15(18)13-7-6-8-14(12-13)16-9-10-17(2)3/h6-8,12,16H,4-5,9-11H2,1-3H3.
What are the key properties of butyl 3-[2-(dimethylamino)ethylamino]benzoate?
butyl 3-[2-(dimethylamino)ethylamino]benzoate has a molecular weight of 264.37 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-(dimethylamino)ethylamino]benzoate is sourced from PubChem (CID 82096521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).