1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine

C15H25ClN4 — CID 111761765

IUPAC1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCNC(C)(C)C)NCc1ccccc1Cl
InChIInChI=1S/C15H25ClN4/c1-15(2,3)20-10-9-18-14(17-4)19-11-12-7-5-6-8-13(12)16/h5-8,20H,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyGZNHSUWMPCMUMF-UHFFFAOYSA-N
MW296.85 g/mol
LogP2.39
Rot. Bonds5

About 1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine

1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine (PubChem CID 111761765) has the molecular formula C15H25ClN4 and a molecular weight of 296.85 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
PubChem CID111761765
Molecular FormulaC15H25ClN4
Molecular Weight296.85 g/mol
Exact Mass296.18
IUPAC Name1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCNC(C)(C)C)NCc1ccccc1Cl
InChIInChI=1S/C15H25ClN4/c1-15(2,3)20-10-9-18-14(17-4)19-11-12-7-5-6-8-13(12)16/h5-8,20H,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyGZNHSUWMPCMUMF-UHFFFAOYSA-N
XLogP2.39
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.85
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
1-[(2-chlorophenyl)methyl]-3-(2-cyclopropylethyl)-2-methylguanidine
CID 111604959
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778388
1-[(2-chlorophenyl)methyl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 111604958
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135298
N-tert-butyl-2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111174151
1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110953529
1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111173878
1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
CID 110967304
1-[(2-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111175183
1-[(2-chlorophenyl)methyl]-3-[2-[ethyl(propyl)amino]ethyl]-2-methylguanidine
CID 111835467
1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine
CID 111547129

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine (CID 111761765) is 1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine is C/N=C(\NCCNC(C)(C)C)NCc1ccccc1Cl.
What is the InChIKey of 1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine?
The InChIKey is GZNHSUWMPCMUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4/c1-15(2,3)20-10-9-18-14(17-4)19-11-12-7-5-6-8-13(12)16/h5-8,20H,9-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine?
1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine has a molecular weight of 296.85 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111761765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).