4-bromo-3-[(dipropylamino)methyl]benzoic acid

C14H20BrNO2 — CID 165452109

IUPAC4-bromo-3-[(dipropylamino)methyl]benzoic acid
SMILESCCCN(CCC)Cc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H20BrNO2/c1-3-7-16(8-4-2)10-12-9-11(14(17)18)5-6-13(12)15/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyLMNAWKFMMWQDIT-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.77
Rot. Bonds7

About 4-bromo-3-[(dipropylamino)methyl]benzoic acid

4-bromo-3-[(dipropylamino)methyl]benzoic acid (PubChem CID 165452109) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-bromo-3-[(dipropylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(dipropylamino)methyl]benzoic acid
PubChem CID165452109
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-bromo-3-[(dipropylamino)methyl]benzoic acid
SMILESCCCN(CCC)Cc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H20BrNO2/c1-3-7-16(8-4-2)10-12-9-11(14(17)18)5-6-13(12)15/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyLMNAWKFMMWQDIT-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
3-amino-4-[(dipropylamino)methyl]benzoic acid
CID 82165849
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
4-bromo-3-[[di(propan-2-yl)amino]methyl]benzoic acid
CID 165452110
4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid
CID 114485386
2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
CID 122040276
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid
CID 107452233
4-bromo-3-(chloromethyl)benzoic acid
CID 69200947
4-bromo-3-(methoxymethyl)benzoic acid
CID 19771229
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid
CID 59265022

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(dipropylamino)methyl]benzoic acid?
The IUPAC name of 4-bromo-3-[(dipropylamino)methyl]benzoic acid (CID 165452109) is 4-bromo-3-[(dipropylamino)methyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(dipropylamino)methyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[(dipropylamino)methyl]benzoic acid is CCCN(CCC)Cc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[(dipropylamino)methyl]benzoic acid?
The InChIKey is LMNAWKFMMWQDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-3-7-16(8-4-2)10-12-9-11(14(17)18)5-6-13(12)15/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 4-bromo-3-[(dipropylamino)methyl]benzoic acid?
4-bromo-3-[(dipropylamino)methyl]benzoic acid has a molecular weight of 314.22 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(dipropylamino)methyl]benzoic acid is sourced from PubChem (CID 165452109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).