3-(butylamino)propyl 3,4-dimethylbenzoate

C16H25NO2 — CID 82532335

IUPAC3-(butylamino)propyl 3,4-dimethylbenzoate
SMILESCCCCNCCCOC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25NO2/c1-4-5-9-17-10-6-11-19-16(18)15-8-7-13(2)14(3)12-15/h7-8,12,17H,4-6,9-11H2,1-3H3
InChIKeyBOPJRAFSMUXQIK-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.24
Rot. Bonds8

About 3-(butylamino)propyl 3,4-dimethylbenzoate

3-(butylamino)propyl 3,4-dimethylbenzoate (PubChem CID 82532335) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-(butylamino)propyl 3,4-dimethylbenzoate.

Molecular Properties

Compound Name3-(butylamino)propyl 3,4-dimethylbenzoate
PubChem CID82532335
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-(butylamino)propyl 3,4-dimethylbenzoate
SMILESCCCCNCCCOC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25NO2/c1-4-5-9-17-10-6-11-19-16(18)15-8-7-13(2)14(3)12-15/h7-8,12,17H,4-6,9-11H2,1-3H3
InChIKeyBOPJRAFSMUXQIK-UHFFFAOYSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 3,4-dimethylbenzoate
CID 91752170
3-(butylamino)propyl 4-fluorobenzoate
CID 82532339
3-(propylamino)propyl 4-methylbenzoate
CID 82532730
nonyl 4-amino-3-methylbenzoate
CID 63450150
2-(butylamino)ethyl 3,4-difluorobenzoate
CID 82532364
3-(propylamino)propyl 3,4-difluorobenzoate
CID 82532695
4-oxopentyl 3,4-dimethylbenzoate
CID 78846494
butyl 4-fluoro-3-methylbenzoate
CID 63297434
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
butyl 4-(diethylamino)-3-methylbenzoate
CID 174733278
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)propyl 3,4-dimethylbenzoate?
The IUPAC name of 3-(butylamino)propyl 3,4-dimethylbenzoate (CID 82532335) is 3-(butylamino)propyl 3,4-dimethylbenzoate.
What is the SMILES notation for 3-(butylamino)propyl 3,4-dimethylbenzoate?
The canonical SMILES for 3-(butylamino)propyl 3,4-dimethylbenzoate is CCCCNCCCOC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 3-(butylamino)propyl 3,4-dimethylbenzoate?
The InChIKey is BOPJRAFSMUXQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-5-9-17-10-6-11-19-16(18)15-8-7-13(2)14(3)12-15/h7-8,12,17H,4-6,9-11H2,1-3H3.
What are the key properties of 3-(butylamino)propyl 3,4-dimethylbenzoate?
3-(butylamino)propyl 3,4-dimethylbenzoate has a molecular weight of 263.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)propyl 3,4-dimethylbenzoate is sourced from PubChem (CID 82532335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).