2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine

C13H22N4 — CID 111045594

IUPAC2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/Cc1cccc(N(C)C)c1
InChIInChI=1S/C13H22N4/c1-4-8-15-13(14)16-10-11-6-5-7-12(9-11)17(2)3/h5-7,9H,4,8,10H2,1-3H3,(H3,14,15,16)
InChIKeyMHXRDRPGFNCKCA-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.57
Rot. Bonds5

About 2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine

2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine (PubChem CID 111045594) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine
PubChem CID111045594
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/Cc1cccc(N(C)C)c1
InChIInChI=1S/C13H22N4/c1-4-8-15-13(14)16-10-11-6-5-7-12(9-11)17(2)3/h5-7,9H,4,8,10H2,1-3H3,(H3,14,15,16)
InChIKeyMHXRDRPGFNCKCA-UHFFFAOYSA-N
XLogP1.57
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111045598
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111225671
2-[[3-[[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]methyl]phenyl]methyl]-1-[2-(dimethylamino)ethyl]guanidine
CID 10793911
2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912184
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine
CID 111087369
1-butyl-2-[[4-(dimethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111033123
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612
1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111079172
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
CID 111033144
2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111082142
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033131

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine?
The IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine (CID 111045594) is 2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine.
What is the SMILES notation for 2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine?
The canonical SMILES for 2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine is CCCN/C(N)=N/Cc1cccc(N(C)C)c1.
What is the InChIKey of 2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine?
The InChIKey is MHXRDRPGFNCKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-4-8-15-13(14)16-10-11-6-5-7-12(9-11)17(2)3/h5-7,9H,4,8,10H2,1-3H3,(H3,14,15,16).
What are the key properties of 2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine?
2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine has a molecular weight of 234.35 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine is sourced from PubChem (CID 111045594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).