1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid

C15H18N2O2 — CID 118871370

IUPAC1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1Cc1ccc(CN)cc1
InChIInChI=1S/C15H18N2O2/c1-10-7-14(15(18)19)11(2)17(10)9-13-5-3-12(8-16)4-6-13/h3-7H,8-9,16H2,1-2H3,(H,18,19)
InChIKeyOZOCZIVPODTHLN-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.31
Rot. Bonds4

About 1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid

1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 118871370) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID118871370
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1Cc1ccc(CN)cc1
InChIInChI=1S/C15H18N2O2/c1-10-7-14(15(18)19)11(2)17(10)9-13-5-3-12(8-16)4-6-13/h3-7H,8-9,16H2,1-2H3,(H,18,19)
InChIKeyOZOCZIVPODTHLN-UHFFFAOYSA-N
XLogP2.31
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 118871370) is 1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1Cc1ccc(CN)cc1.
What is the InChIKey of 1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is OZOCZIVPODTHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-7-14(15(18)19)11(2)17(10)9-13-5-3-12(8-16)4-6-13/h3-7H,8-9,16H2,1-2H3,(H,18,19).
What are the key properties of 1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 118871370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).