2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine

C14H24N4 — CID 111045598

IUPAC2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1cccc(N(C)C)c1
InChIInChI=1S/C14H24N4/c1-11(2)9-16-14(15)17-10-12-6-5-7-13(8-12)18(3)4/h5-8,11H,9-10H2,1-4H3,(H3,15,16,17)
InChIKeyLGPKNLQEPZICMK-UHFFFAOYSA-N
MW248.37 g/mol
LogP1.81
Rot. Bonds5

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

2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111045598) has the molecular formula C14H24N4 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine
PubChem CID111045598
Molecular FormulaC14H24N4
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC Name2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1cccc(N(C)C)c1
InChIInChI=1S/C14H24N4/c1-11(2)9-16-14(15)17-10-12-6-5-7-13(8-12)18(3)4/h5-8,11H,9-10H2,1-4H3,(H3,15,16,17)
InChIKeyLGPKNLQEPZICMK-UHFFFAOYSA-N
XLogP1.81
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.81
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-propylguanidine
CID 111045594
2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180678
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111051054
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047882
2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110911955
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111093283
N-[3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111044869
1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111059378
1-(2-methylpropyl)-2-(pyridin-3-ylmethyl)guanidine
CID 62361961
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111038501
3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058531

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine (CID 111045598) is 2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine is CC(C)CN/C(N)=N/Cc1cccc(N(C)C)c1.
What is the InChIKey of 2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is LGPKNLQEPZICMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4/c1-11(2)9-16-14(15)17-10-12-6-5-7-13(8-12)18(3)4/h5-8,11H,9-10H2,1-4H3,(H3,15,16,17).
What are the key properties of 2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine?
2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 248.37 g/mol, XLogP of 1.81, 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-(2-methylpropyl)guanidine is sourced from PubChem (CID 111045598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).