2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine

C14H23N3 — CID 62363656

IUPAC2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine
SMILESCc1cccc(CN(C)/C(N)=N/C(C)(C)C)c1
InChIInChI=1S/C14H23N3/c1-11-7-6-8-12(9-11)10-17(5)13(15)16-14(2,3)4/h6-9H,10H2,1-5H3,(H2,15,16)
InChIKeyJUODWEJBZWDTDG-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.54
Rot. Bonds2

About 2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine

2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine (PubChem CID 62363656) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine
PubChem CID62363656
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine
SMILESCc1cccc(CN(C)/C(N)=N/C(C)(C)C)c1
InChIInChI=1S/C14H23N3/c1-11-7-6-8-12(9-11)10-17(5)13(15)16-14(2,3)4/h6-9H,10H2,1-5H3,(H2,15,16)
InChIKeyJUODWEJBZWDTDG-UHFFFAOYSA-N
XLogP2.54
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-1-methyl-1-[(3-methylphenyl)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

2-ethyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 62363437
1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 44827695
ethyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 60755647
3-amino-1-methyl-1-[(3-methylphenyl)methyl]urea
CID 61411496
2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 82125717
2-[methyl-[(3-methylphenyl)methyl]amino]ethanethioamide
CID 61414221
tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate
CID 106707109
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189
2,2-dimethyl-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-ol
CID 62266896
3-amino-2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 115180689
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine?
The IUPAC name of 2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine (CID 62363656) is 2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine?
The canonical SMILES for 2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine is Cc1cccc(CN(C)/C(N)=N/C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine?
The InChIKey is JUODWEJBZWDTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-11-7-6-8-12(9-11)10-17(5)13(15)16-14(2,3)4/h6-9H,10H2,1-5H3,(H2,15,16).
What are the key properties of 2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine?
2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine has a molecular weight of 233.36 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 62363656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).