1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine

C15H26N4 — CID 110967336

IUPAC1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(N(C)C)c1)NC(C)(C)C
InChIInChI=1S/C15H26N4/c1-15(2,3)18-14(16-4)17-11-12-8-7-9-13(10-12)19(5)6/h7-10H,11H2,1-6H3,(H2,16,17,18)
InChIKeyGMMDXHFOUCARFE-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.22
Rot. Bonds3

About 1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine

1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine (PubChem CID 110967336) has the molecular formula C15H26N4 and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine
PubChem CID110967336
Molecular FormulaC15H26N4
Molecular Weight262.40 g/mol
Exact Mass262.22
IUPAC Name1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(N(C)C)c1)NC(C)(C)C
InChIInChI=1S/C15H26N4/c1-15(2,3)18-14(16-4)17-11-12-8-7-9-13(10-12)19(5)6/h7-10H,11H2,1-6H3,(H2,16,17,18)
InChIKeyGMMDXHFOUCARFE-UHFFFAOYSA-N
XLogP2.22
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine
CID 110964317
1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111131456
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135081
1-[[3-(dimethylamino)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182554
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204582
1-cyclopentyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110992770
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204581
1-[[3-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111267044
1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 110966032
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230867
1-[[3-(dimethylamino)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218257
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377990

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine (CID 110967336) is 1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine is C/N=C(/NCc1cccc(N(C)C)c1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The InChIKey is GMMDXHFOUCARFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4/c1-15(2,3)18-14(16-4)17-11-12-8-7-9-13(10-12)19(5)6/h7-10H,11H2,1-6H3,(H2,16,17,18).
What are the key properties of 1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine?
1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine has a molecular weight of 262.40 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110967336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).