1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine

C13H30N4 — CID 110978551

IUPAC1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC/N=C(\NCCC(C)C)NCC(C)(C)N(C)C
InChIInChI=1S/C13H30N4/c1-11(2)8-9-15-12(14-5)16-10-13(3,4)17(6)7/h11H,8-10H2,1-7H3,(H2,14,15,16)
InChIKeyYMKWEHYYGWSTNR-UHFFFAOYSA-N
MW242.41 g/mol
LogP1.54
Rot. Bonds6

About 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine

1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine (PubChem CID 110978551) has the molecular formula C13H30N4 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine
PubChem CID110978551
Molecular FormulaC13H30N4
Molecular Weight242.41 g/mol
Exact Mass242.25
IUPAC Name1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC/N=C(\NCCC(C)C)NCC(C)(C)N(C)C
InChIInChI=1S/C13H30N4/c1-11(2)8-9-15-12(14-5)16-10-13(3,4)17(6)7/h11H,8-10H2,1-7H3,(H2,14,15,16)
InChIKeyYMKWEHYYGWSTNR-UHFFFAOYSA-N
XLogP1.54
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 51.54
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-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978250
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
1-[2-(dimethylamino)-2-methylpropyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941480
1-[2-(dimethylamino)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641156
1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979052
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977931
1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110979323
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383187
1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111357728
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978702
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678088

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine (CID 110978551) is 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine is C/N=C(\NCCC(C)C)NCC(C)(C)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine?
The InChIKey is YMKWEHYYGWSTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4/c1-11(2)8-9-15-12(14-5)16-10-13(3,4)17(6)7/h11H,8-10H2,1-7H3,(H2,14,15,16).
What are the key properties of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine?
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine has a molecular weight of 242.41 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 110978551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).