1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine

C9H17N5 — CID 146588669

IUPAC1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine
SMILESCN(C)CN/C(N)=N/Cc1ccc[nH]1
InChIInChI=1S/C9H17N5/c1-14(2)7-13-9(10)12-6-8-4-3-5-11-8/h3-5,11H,6-7H2,1-2H3,(H3,10,12,13)
InChIKeyWGODBBJGPLVZST-UHFFFAOYSA-N
MW195.27 g/mol
LogP-0.06
Rot. Bonds4

About 1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine

1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine (PubChem CID 146588669) has the molecular formula C9H17N5 and a molecular weight of 195.27 g/mol. Its IUPAC name is 1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine
PubChem CID146588669
Molecular FormulaC9H17N5
Molecular Weight195.27 g/mol
Exact Mass195.15
IUPAC Name1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine
SMILESCN(C)CN/C(N)=N/Cc1ccc[nH]1
InChIInChI=1S/C9H17N5/c1-14(2)7-13-9(10)12-6-8-4-3-5-11-8/h3-5,11H,6-7H2,1-2H3,(H3,10,12,13)
InChIKeyWGODBBJGPLVZST-UHFFFAOYSA-N
XLogP-0.06
TPSA69.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine?
The IUPAC name of 1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine (CID 146588669) is 1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine is CN(C)CN/C(N)=N/Cc1ccc[nH]1.
What is the InChIKey of 1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine?
The InChIKey is WGODBBJGPLVZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5/c1-14(2)7-13-9(10)12-6-8-4-3-5-11-8/h3-5,11H,6-7H2,1-2H3,(H3,10,12,13).
What are the key properties of 1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine?
1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine has a molecular weight of 195.27 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(dimethylamino)methyl]-2-(1H-pyrrol-2-ylmethyl)guanidine is sourced from PubChem (CID 146588669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).