2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine

C13H20ClN3 — CID 111022749

IUPAC2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN3/c1-10(2)7-8-16-13(15)17-9-11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3,(H3,15,16,17)
InChIKeyRTAQUAZCLITFIK-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.79
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine

2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine (PubChem CID 111022749) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
PubChem CID111022749
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN3/c1-10(2)7-8-16-13(15)17-9-11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3,(H3,15,16,17)
InChIKeyRTAQUAZCLITFIK-UHFFFAOYSA-N
XLogP2.79
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111038487
2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111024821
4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040919
1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047218
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine
CID 111805072
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111047309
1-(3-methylbutyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079838
4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111072079
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111095698
1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023317
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111100906

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine (CID 111022749) is 2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine is CC(C)CCN/C(N)=N/Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine?
The InChIKey is RTAQUAZCLITFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-10(2)7-8-16-13(15)17-9-11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3,(H3,15,16,17).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine?
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine has a molecular weight of 253.78 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine is sourced from PubChem (CID 111022749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).