1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine

C14H21N3O — CID 111601001

IUPAC1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC2(CO)CC2)c1
InChIInChI=1S/C14H21N3O/c1-10-5-11(2)7-12(6-10)17-13(15)16-8-14(9-18)3-4-14/h5-7,18H,3-4,8-9H2,1-2H3,(H3,15,16,17)
InChIKeyXPTFSGQBDGMXPP-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.80
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine

1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine (PubChem CID 111601001) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
PubChem CID111601001
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC2(CO)CC2)c1
InChIInChI=1S/C14H21N3O/c1-10-5-11(2)7-12(6-10)17-13(15)16-8-14(9-18)3-4-14/h5-7,18H,3-4,8-9H2,1-2H3,(H3,15,16,17)
InChIKeyXPTFSGQBDGMXPP-UHFFFAOYSA-N
XLogP1.80
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)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-(3,5-dimethylphenyl)-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 111969315
1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970363
1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 120605900
2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 122099503
1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973782
1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111815970
1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111751822
1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081015
2-[(1-ethylcyclobutyl)methyl]-1-(4-methylphenyl)guanidine
CID 111969294
2-[(1-ethylcyclobutyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111969293
1-(3,5-dimethylphenyl)-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111823558
1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111042013

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine (CID 111601001) is 1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine is Cc1cc(C)cc(N/C(N)=N/CC2(CO)CC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine?
The InChIKey is XPTFSGQBDGMXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-5-11(2)7-12(6-10)17-13(15)16-8-14(9-18)3-4-14/h5-7,18H,3-4,8-9H2,1-2H3,(H3,15,16,17).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine?
1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine has a molecular weight of 247.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine is sourced from PubChem (CID 111601001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).