1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid

C13H16BrNO2 — CID 116912054

IUPAC1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCN(C)C(c1ccc(Br)cc1)C1(C(=O)O)CC1
InChIInChI=1S/C13H16BrNO2/c1-15(2)11(13(7-8-13)12(16)17)9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,16,17)
InChIKeyZCRIDXZFXJFNAW-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.92
Rot. Bonds4

About 1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid

1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116912054) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID116912054
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCN(C)C(c1ccc(Br)cc1)C1(C(=O)O)CC1
InChIInChI=1S/C13H16BrNO2/c1-15(2)11(13(7-8-13)12(16)17)9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,16,17)
InChIKeyZCRIDXZFXJFNAW-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,4-difluorophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
CID 116912073
3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908037
(E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid
CID 116910714
4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
CID 116908313
1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid
CID 167851704
3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid
CID 120531444
[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
CID 67120690
2-(4-bromophenyl)-2-[methoxy(methyl)amino]acetic acid
CID 11219545
1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982637
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
1-[(4-chlorophenyl)-hydroxymethyl]cyclopropane-1-carboxylic acid
CID 84690733
2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
CID 62626913

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid (CID 116912054) is 1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid is CN(C)C(c1ccc(Br)cc1)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZCRIDXZFXJFNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-15(2)11(13(7-8-13)12(16)17)9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid?
1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 298.18 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116912054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).