1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid

C16H19IN2O2 — CID 114603823

IUPAC1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid
SMILESCN(CCCn1cc(I)cc1C(=O)O)Cc1ccccc1
InChIInChI=1S/C16H19IN2O2/c1-18(11-13-6-3-2-4-7-13)8-5-9-19-12-14(17)10-15(19)16(20)21/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,20,21)
InChIKeyICNUGRLIGLFEHM-UHFFFAOYSA-N
MW398.24 g/mol
LogP3.31
Rot. Bonds7

About 1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid

1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid (PubChem CID 114603823) has the molecular formula C16H19IN2O2 and a molecular weight of 398.24 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid
PubChem CID114603823
Molecular FormulaC16H19IN2O2
Molecular Weight398.24 g/mol
Exact Mass398.05
IUPAC Name1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid
SMILESCN(CCCn1cc(I)cc1C(=O)O)Cc1ccccc1
InChIInChI=1S/C16H19IN2O2/c1-18(11-13-6-3-2-4-7-13)8-5-9-19-12-14(17)10-15(19)16(20)21/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,20,21)
InChIKeyICNUGRLIGLFEHM-UHFFFAOYSA-N
XLogP3.31
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid
CID 114606745
bis[3-[benzyl(methyl)amino]propyl] carbonate
CID 18944362
N-benzyl-3-(2,5-dimethylpyrrol-1-yl)-N-methylpropan-1-amine
CID 43510639
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
N-[3-[benzyl(methyl)amino]propyl]-N-methylacetamide
CID 71063617
bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride
CID 18944361
4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid
CID 114606827
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
N-benzyl-3-bromo-N-methylpropan-1-amine
CID 61288943
N'-benzyl-N'-methylethane-1,2-diamine
CID 3014812
4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride
CID 52997459
4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid
CID 114604705

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid (CID 114603823) is 1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid is CN(CCCn1cc(I)cc1C(=O)O)Cc1ccccc1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid?
The InChIKey is ICNUGRLIGLFEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O2/c1-18(11-13-6-3-2-4-7-13)8-5-9-19-12-14(17)10-15(19)16(20)21/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,20,21).
What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid?
1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid has a molecular weight of 398.24 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]propyl]-4-iodopyrrole-2-carboxylic acid is sourced from PubChem (CID 114603823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).