3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide

C8H16N4 — CID 142256089

IUPAC3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide
SMILES[H]/N=C(\N)N1CC=C(CCNC)C1
InChIInChI=1S/C8H16N4/c1-11-4-2-7-3-5-12(6-7)8(9)10/h3,11H,2,4-6H2,1H3,(H3,9,10)
InChIKeyPUAFLLSCCLXOMC-UHFFFAOYSA-N
MW168.24 g/mol
LogP-0.27
Rot. Bonds3

About 3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide

3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide (PubChem CID 142256089) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide.

Molecular Properties

Compound Name3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide
PubChem CID142256089
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide
SMILES[H]/N=C(\N)N1CC=C(CCNC)C1
InChIInChI=1S/C8H16N4/c1-11-4-2-7-3-5-12(6-7)8(9)10/h3,11H,2,4-6H2,1H3,(H3,9,10)
InChIKeyPUAFLLSCCLXOMC-UHFFFAOYSA-N
XLogP-0.27
TPSA65.14 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-Aminobutyl)-N-(3-methyl-2-buten-1-yl)guanidine
CID 117689
3-(2-Aminoethyl)-2,5-dihydropyrrole-1-carboximidamide
CID 22325991
3-[2-(Dimethylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide;yttrium
CID 59878518
3-[2-(Dimethylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide
CID 59878519
3-(2-Aminoethyl)-2,5-dihydropyrrole-1-carboximidamide;yttrium
CID 59878530
[2-(1-Carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium
CID 90763509
Methanamine;2-(1-methanimidoyl-2,5-dihydropyrrol-3-yl)ethanamine
CID 141869089
ethane;4-methyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 143657701
3-(2-aminoethyl)-2,5-dihydropyrrole-1-carboximidamide;2-(2,5-dihydro-1H-pyrrol-3-yl)ethanamine;molecular iodine;bis(yttrium)
CID 160314537
3-(1-Aminoethyl)-2,5-dihydropyrrole-1-carboximidamide
CID 17893616
2-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 120190231
2-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-1-prop-2-enylguanidine
CID 120190232

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide?
The IUPAC name of 3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide (CID 142256089) is 3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide.
What is the SMILES notation for 3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide?
The canonical SMILES for 3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide is [H]/N=C(\N)N1CC=C(CCNC)C1.
What is the InChIKey of 3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide?
The InChIKey is PUAFLLSCCLXOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-11-4-2-7-3-5-12(6-7)8(9)10/h3,11H,2,4-6H2,1H3,(H3,9,10).
What are the key properties of 3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide?
3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide has a molecular weight of 168.24 g/mol, XLogP of -0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide is sourced from PubChem (CID 142256089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).