3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid

C16H16BrNO2 — CID 116908426

IUPAC3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid
SMILESCN(C)C(c1cccc(Br)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H16BrNO2/c1-18(2)15(12-6-4-8-14(17)10-12)11-5-3-7-13(9-11)16(19)20/h3-10,15H,1-2H3,(H,19,20)
InChIKeyUXNWIHGPOWHIHJ-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.80
Rot. Bonds4

About 3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid

3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid (PubChem CID 116908426) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid
PubChem CID116908426
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid
SMILESCN(C)C(c1cccc(Br)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H16BrNO2/c1-18(2)15(12-6-4-8-14(17)10-12)11-5-3-7-13(9-11)16(19)20/h3-10,15H,1-2H3,(H,19,20)
InChIKeyUXNWIHGPOWHIHJ-UHFFFAOYSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromobenzoic acid;ethane
CID 143530590
3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid
CID 115165495
1-(3-bromophenyl)ethyl benzoate
CID 141056018
3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329
CID 6368102
CID 6368102
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid
CID 67211572
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate
CID 175571089
4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid
CID 43736128
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid?
The IUPAC name of 3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid (CID 116908426) is 3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid is CN(C)C(c1cccc(Br)c1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid?
The InChIKey is UXNWIHGPOWHIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-18(2)15(12-6-4-8-14(17)10-12)11-5-3-7-13(9-11)16(19)20/h3-10,15H,1-2H3,(H,19,20).
What are the key properties of 3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid?
3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid has a molecular weight of 334.21 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)-(dimethylamino)methyl]benzoic acid is sourced from PubChem (CID 116908426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).