1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide

C17H30IN3 — CID 110966825

IUPAC1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccccc1)C(C)C)NC(C)(C)C.I
InChIInChI=1S/C17H29N3.HI/c1-13(2)15(14-10-8-7-9-11-14)12-19-16(18-6)20-17(3,4)5;/h7-11,13,15H,12H2,1-6H3,(H2,18,19,20);1H
InChIKeyBARZXTNZUBZXLI-UHFFFAOYSA-N
MW403.35 g/mol
LogP4.01
Rot. Bonds4

About 1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide

1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide (PubChem CID 110966825) has the molecular formula C17H30IN3 and a molecular weight of 403.35 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
PubChem CID110966825
Molecular FormulaC17H30IN3
Molecular Weight403.35 g/mol
Exact Mass403.15
IUPAC Name1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccccc1)C(C)C)NC(C)(C)C.I
InChIInChI=1S/C17H29N3.HI/c1-13(2)15(14-10-8-7-9-11-14)12-19-16(18-6)20-17(3,4)5;/h7-11,13,15H,12H2,1-6H3,(H2,18,19,20);1H
InChIKeyBARZXTNZUBZXLI-UHFFFAOYSA-N
XLogP4.01
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111547220
1-(2-ethoxyethyl)-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 111895046
2-methyl-1-(3-methyl-2-phenylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111069121
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 111142356
1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea
CID 112840322
N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 110966053
1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 110965595
1,2-dimethyl-3-(3-methyl-2-pyridin-3-ylbutyl)guanidine
CID 111911260
N-(3-methyl-2-phenylbutyl)hydroxylamine
CID 15169464
3-methyl-3-[(3-methyl-2-phenylbutyl)amino]butan-2-ol
CID 107876430
1-tert-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 110967063
N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383398

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide (CID 110966825) is 1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide is C/N=C(/NCC(c1ccccc1)C(C)C)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide?
The InChIKey is BARZXTNZUBZXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3.HI/c1-13(2)15(14-10-8-7-9-11-14)12-19-16(18-6)20-17(3,4)5;/h7-11,13,15H,12H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide?
1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide has a molecular weight of 403.35 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110966825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).