1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine

C16H25N3 — CID 111098373

IUPAC1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
SMILESCCCCN/C(N)=N/CC1(c2ccccc2C)CC1
InChIInChI=1S/C16H25N3/c1-3-4-11-18-15(17)19-12-16(9-10-16)14-8-6-5-7-13(14)2/h5-8H,3-4,9-12H2,1-2H3,(H3,17,18,19)
InChIKeyKDFAYIFRMIPDCI-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.73
Rot. Bonds6

About 1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine

1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine (PubChem CID 111098373) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
PubChem CID111098373
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
SMILESCCCCN/C(N)=N/CC1(c2ccccc2C)CC1
InChIInChI=1S/C16H25N3/c1-3-4-11-18-15(17)19-12-16(9-10-16)14-8-6-5-7-13(14)2/h5-8H,3-4,9-12H2,1-2H3,(H3,17,18,19)
InChIKeyKDFAYIFRMIPDCI-UHFFFAOYSA-N
XLogP2.73
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081007
2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-1-propylguanidine;hydroiodide
CID 111816613
1-butyl-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111640337
1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111098384
2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110928186
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine
CID 111125690
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343948
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110941791
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474960
1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081015
2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111816574
2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111816573

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine?
The IUPAC name of 1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine (CID 111098373) is 1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine?
The canonical SMILES for 1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine is CCCCN/C(N)=N/CC1(c2ccccc2C)CC1.
What is the InChIKey of 1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine?
The InChIKey is KDFAYIFRMIPDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-3-4-11-18-15(17)19-12-16(9-10-16)14-8-6-5-7-13(14)2/h5-8H,3-4,9-12H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine?
1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine has a molecular weight of 259.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine is sourced from PubChem (CID 111098373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).