3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride

C16H25BrClNO2 — CID 163330081

IUPAC3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride
SMILESCCCN(CCC)CCCOC(=O)c1ccccc1Br.Cl
InChIInChI=1S/C16H24BrNO2.ClH/c1-3-10-18(11-4-2)12-7-13-20-16(19)14-8-5-6-9-15(14)17;/h5-6,8-9H,3-4,7,10-13H2,1-2H3;1H
InChIKeyPUUOCOATFOIXMM-UHFFFAOYSA-N
MW378.74 g/mol
LogP4.54
Rot. Bonds9

About 3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride

3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride (PubChem CID 163330081) has the molecular formula C16H25BrClNO2 and a molecular weight of 378.74 g/mol. Its IUPAC name is 3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride.

Molecular Properties

Compound Name3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride
PubChem CID163330081
Molecular FormulaC16H25BrClNO2
Molecular Weight378.74 g/mol
Exact Mass377.08
IUPAC Name3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride
SMILESCCCN(CCC)CCCOC(=O)c1ccccc1Br.Cl
InChIInChI=1S/C16H24BrNO2.ClH/c1-3-10-18(11-4-2)12-7-13-20-16(19)14-8-5-6-9-15(14)17;/h5-6,8-9H,3-4,7,10-13H2,1-2H3;1H
InChIKeyPUUOCOATFOIXMM-UHFFFAOYSA-N
XLogP4.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.74
LogP ≤ 54.54
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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Related Compounds

ethane;propyl 2-bromobenzoate
CID 90697369
bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956607
bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956457
dibutyl benzene-1,2-dicarboxylate
CID 69108201
bis[4-[ethyl(tetradecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953663
bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953212
bis[4-[ethyl(pentadecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953113
bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953324
[2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 71823678
1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride
CID 156583221
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of 3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride?
The IUPAC name of 3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride (CID 163330081) is 3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride.
What is the SMILES notation for 3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride?
The canonical SMILES for 3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride is CCCN(CCC)CCCOC(=O)c1ccccc1Br.Cl.
What is the InChIKey of 3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride?
The InChIKey is PUUOCOATFOIXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2.ClH/c1-3-10-18(11-4-2)12-7-13-20-16(19)14-8-5-6-9-15(14)17;/h5-6,8-9H,3-4,7,10-13H2,1-2H3;1H.
What are the key properties of 3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride?
3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride has a molecular weight of 378.74 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride is sourced from PubChem (CID 163330081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).