methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate

C10H17N3O2 — CID 79415788

IUPACmethyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCCN)[nH]1
InChIInChI=1S/C10H17N3O2/c1-15-10(14)9-4-3-8(13-9)7-12-6-2-5-11/h3-4,12-13H,2,5-7,11H2,1H3
InChIKeyPUQXNYSAKMYJTM-UHFFFAOYSA-N
MW211.27 g/mol
LogP0.24
Rot. Bonds6

About methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415788) has the molecular formula C10H17N3O2 and a molecular weight of 211.27 g/mol. Its IUPAC name is methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415788
Molecular FormulaC10H17N3O2
Molecular Weight211.27 g/mol
Exact Mass211.13
IUPAC Namemethyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCCN)[nH]1
InChIInChI=1S/C10H17N3O2/c1-15-10(14)9-4-3-8(13-9)7-12-6-2-5-11/h3-4,12-13H,2,5-7,11H2,1H3
InChIKeyPUQXNYSAKMYJTM-UHFFFAOYSA-N
XLogP0.24
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate 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

methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415866
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415366
methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415869
methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415521
methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415713
methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415460
methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 106335639
methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 103460418
methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415550
methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415396
methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79406150
methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 106393417

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate (CID 79415788) is methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNCCCN)[nH]1.
What is the InChIKey of methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is PUQXNYSAKMYJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-15-10(14)9-4-3-8(13-9)7-12-6-2-5-11/h3-4,12-13H,2,5-7,11H2,1H3.
What are the key properties of methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 211.27 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).