1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

C16H29IN4 — CID 111780408

IUPAC1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCC(C)N(C)Cc1ccccc1)NC(C)C.I
InChIInChI=1S/C16H28N4.HI/c1-13(2)19-16(17-4)18-11-14(3)20(5)12-15-9-7-6-8-10-15;/h6-10,13-14H,11-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyAPQLLMZWCGLMCX-UHFFFAOYSA-N
MW404.34 g/mol
LogP2.70
Rot. Bonds6

About 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111780408) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111780408
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCC(C)N(C)Cc1ccccc1)NC(C)C.I
InChIInChI=1S/C16H28N4.HI/c1-13(2)19-16(17-4)18-11-14(3)20(5)12-15-9-7-6-8-10-15;/h6-10,13-14H,11-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyAPQLLMZWCGLMCX-UHFFFAOYSA-N
XLogP2.70
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 52.70
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782695
2-methyl-1-[2-(N-methylanilino)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126318
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473675
1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 111545474
1-[2-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111785660
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-[3-[benzyl(methyl)amino]butyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111836689
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111781146
1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
CID 111779446
2-N-benzyl-2-N-methyl-1-N-propan-2-ylpropane-1,2-diamine
CID 62424367
N-[2-[benzyl(methyl)amino]propyl]-2-sulfanylacetamide
CID 131141172
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (CID 111780408) is 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCC(C)N(C)Cc1ccccc1)NC(C)C.I.
What is the InChIKey of 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is APQLLMZWCGLMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-13(2)19-16(17-4)18-11-14(3)20(5)12-15-9-7-6-8-10-15;/h6-10,13-14H,11-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 404.34 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111780408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).