2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine

C12H21N5 — CID 111055867

IUPAC2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/Cc1ccnc(N(C)C)c1
InChIInChI=1S/C12H21N5/c1-9(2)16-12(13)15-8-10-5-6-14-11(7-10)17(3)4/h5-7,9H,8H2,1-4H3,(H3,13,15,16)
InChIKeySQRXXNXETKFYMN-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.96
Rot. Bonds4

About 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine (PubChem CID 111055867) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine
PubChem CID111055867
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/Cc1ccnc(N(C)C)c1
InChIInChI=1S/C12H21N5/c1-9(2)16-12(13)15-8-10-5-6-14-11(7-10)17(3)4/h5-7,9H,8H2,1-4H3,(H3,13,15,16)
InChIKeySQRXXNXETKFYMN-UHFFFAOYSA-N
XLogP0.96
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]guanidine
CID 111055923
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-phenylguanidine;hydroiodide
CID 110914458
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111055882
2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine
CID 122082621
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-propan-2-ylguanidine
CID 111049026
1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050187
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179400
1-propan-2-yl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111049841
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111237690
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine
CID 111071222
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955351
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111228368

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine (CID 111055867) is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/Cc1ccnc(N(C)C)c1.
What is the InChIKey of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine?
The InChIKey is SQRXXNXETKFYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-9(2)16-12(13)15-8-10-5-6-14-11(7-10)17(3)4/h5-7,9H,8H2,1-4H3,(H3,13,15,16).
What are the key properties of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine?
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine has a molecular weight of 235.33 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 111055867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).