3-(dimethylamino)propyl 4-bromobenzoate

C12H16BrNO2 — CID 2249179

IUPAC3-(dimethylamino)propyl 4-bromobenzoate
SMILESCN(C)CCCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-14(2)8-3-9-16-12(15)10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyIKOGNKMWPNRVMX-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.56
Rot. Bonds5

About 3-(dimethylamino)propyl 4-bromobenzoate

3-(dimethylamino)propyl 4-bromobenzoate (PubChem CID 2249179) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 4-bromobenzoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 4-bromobenzoate
PubChem CID2249179
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-(dimethylamino)propyl 4-bromobenzoate
SMILESCN(C)CCCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-14(2)8-3-9-16-12(15)10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyIKOGNKMWPNRVMX-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(dimethylamino)propyl 4-bromobenzoate?
The IUPAC name of 3-(dimethylamino)propyl 4-bromobenzoate (CID 2249179) is 3-(dimethylamino)propyl 4-bromobenzoate.
What is the SMILES notation for 3-(dimethylamino)propyl 4-bromobenzoate?
The canonical SMILES for 3-(dimethylamino)propyl 4-bromobenzoate is CN(C)CCCOC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(dimethylamino)propyl 4-bromobenzoate?
The InChIKey is IKOGNKMWPNRVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-14(2)8-3-9-16-12(15)10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl 4-bromobenzoate?
3-(dimethylamino)propyl 4-bromobenzoate has a molecular weight of 286.17 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 4-bromobenzoate is sourced from PubChem (CID 2249179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).