butyl 3-(4-aminobutylamino)benzoate

C15H24N2O2 — CID 117097372

IUPACbutyl 3-(4-aminobutylamino)benzoate
SMILESCCCCOC(=O)c1cccc(NCCCCN)c1
InChIInChI=1S/C15H24N2O2/c1-2-3-11-19-15(18)13-7-6-8-14(12-13)17-10-5-4-9-16/h6-8,12,17H,2-5,9-11,16H2,1H3
InChIKeyUPBPEPWRVOHQJU-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.79
Rot. Bonds9

About butyl 3-(4-aminobutylamino)benzoate

butyl 3-(4-aminobutylamino)benzoate (PubChem CID 117097372) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is butyl 3-(4-aminobutylamino)benzoate.

Molecular Properties

Compound Namebutyl 3-(4-aminobutylamino)benzoate
PubChem CID117097372
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Namebutyl 3-(4-aminobutylamino)benzoate
SMILESCCCCOC(=O)c1cccc(NCCCCN)c1
InChIInChI=1S/C15H24N2O2/c1-2-3-11-19-15(18)13-7-6-8-14(12-13)17-10-5-4-9-16/h6-8,12,17H,2-5,9-11,16H2,1H3
InChIKeyUPBPEPWRVOHQJU-UHFFFAOYSA-N
XLogP2.79
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 3-(4-aminobutylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 3-(3-hydroxypropylamino)benzoate
CID 82096520
butyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096521
butyl 3-(2-aminoethylsulfamoylamino)benzoate
CID 84761011
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
butyl 3-carbamoylbenzoate
CID 112725414
propyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096552
dodecyl 3-(chloroamino)benzoate
CID 88633538
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
ethyl 3-[2-(tert-butylamino)ethylamino]benzoate
CID 107444793
N-methyl-3-(octylamino)benzamide
CID 43130223

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-aminobutylamino)benzoate?
The IUPAC name of butyl 3-(4-aminobutylamino)benzoate (CID 117097372) is butyl 3-(4-aminobutylamino)benzoate.
What is the SMILES notation for butyl 3-(4-aminobutylamino)benzoate?
The canonical SMILES for butyl 3-(4-aminobutylamino)benzoate is CCCCOC(=O)c1cccc(NCCCCN)c1.
What is the InChIKey of butyl 3-(4-aminobutylamino)benzoate?
The InChIKey is UPBPEPWRVOHQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-2-3-11-19-15(18)13-7-6-8-14(12-13)17-10-5-4-9-16/h6-8,12,17H,2-5,9-11,16H2,1H3.
What are the key properties of butyl 3-(4-aminobutylamino)benzoate?
butyl 3-(4-aminobutylamino)benzoate has a molecular weight of 264.37 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-aminobutylamino)benzoate is sourced from PubChem (CID 117097372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).