2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate

C19H31BrN2O2 — CID 57392176

IUPAC2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate
SMILESCCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1Br
InChIInChI=1S/C19H31BrN2O2/c1-4-5-6-7-8-9-12-21-18-11-10-16(15-17(18)20)19(23)24-14-13-22(2)3/h10-11,15,21H,4-9,12-14H2,1-3H3
InChIKeyZXJJKXVOUSHBPI-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.94
Rot. Bonds12

About 2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate

2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate (PubChem CID 57392176) has the molecular formula C19H31BrN2O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate
PubChem CID57392176
Molecular FormulaC19H31BrN2O2
Molecular Weight399.37 g/mol
Exact Mass398.16
IUPAC Name2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate
SMILESCCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1Br
InChIInChI=1S/C19H31BrN2O2/c1-4-5-6-7-8-9-12-21-18-11-10-16(15-17(18)20)19(23)24-14-13-22(2)3/h10-11,15,21H,4-9,12-14H2,1-3H3
InChIKeyZXJJKXVOUSHBPI-UHFFFAOYSA-N
XLogP4.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.94
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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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate (CID 57392176) is 2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate is CCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1Br.
What is the InChIKey of 2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate?
The InChIKey is ZXJJKXVOUSHBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN2O2/c1-4-5-6-7-8-9-12-21-18-11-10-16(15-17(18)20)19(23)24-14-13-22(2)3/h10-11,15,21H,4-9,12-14H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate?
2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate has a molecular weight of 399.37 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate is sourced from PubChem (CID 57392176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).