2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid

C12H19N3O2 — CID 114285329

IUPAC2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCN(CCNCc1[nH]ccc1C(=O)O)C1CC1
InChIInChI=1S/C12H19N3O2/c1-15(9-2-3-9)7-6-13-8-11-10(12(16)17)4-5-14-11/h4-5,9,13-14H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyNNLSBHQVCUKUDW-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.90
Rot. Bonds7

About 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid

2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 114285329) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID114285329
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCN(CCNCc1[nH]ccc1C(=O)O)C1CC1
InChIInChI=1S/C12H19N3O2/c1-15(9-2-3-9)7-6-13-8-11-10(12(16)17)4-5-14-11/h4-5,9,13-14H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyNNLSBHQVCUKUDW-UHFFFAOYSA-N
XLogP0.90
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid
CID 103250212
N'-cyclopropyl-N'-methyl-N-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine
CID 66408114
2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]phenol
CID 62976073
4-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-N-methylbenzamide
CID 55141226
N'-cyclopropyl-N-[(4-ethylphenyl)methyl]-N'-methylethane-1,2-diamine
CID 62977559
4-[2-[cyclopropyl(methyl)amino]ethylamino]butanoic acid
CID 62977588
N-cyclopropyl-2-[2-[cyclopropyl(methyl)amino]ethylamino]-N-methylacetamide
CID 62976669
3-[2-[cyclopropyl(methyl)amino]ethylamino]-2-methylpropanoic acid
CID 62977424
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429053
2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid
CID 62978741
3-[2-[cyclopropyl(methyl)amino]ethylamino]-2-hydroxy-2-methylpropanoic acid
CID 104644439
3-[2-[cyclopentyl(methyl)amino]ethylamino]propanoic acid
CID 63317939

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid (CID 114285329) is 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid is CN(CCNCc1[nH]ccc1C(=O)O)C1CC1.
What is the InChIKey of 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is NNLSBHQVCUKUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-15(9-2-3-9)7-6-13-8-11-10(12(16)17)4-5-14-11/h4-5,9,13-14H,2-3,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid?
2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 114285329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).