1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide

C15H26IN3 — CID 110921044

IUPAC1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CCc1ccc(C)cc1C.I
InChIInChI=1S/C15H25N3.HI/c1-5-13(4)18-15(16)17-9-8-14-7-6-11(2)10-12(14)3;/h6-7,10,13H,5,8-9H2,1-4H3,(H3,16,17,18);1H
InChIKeyWKYBTHZJMARPBC-UHFFFAOYSA-N
MW375.30 g/mol
LogP3.17
Rot. Bonds5

About 1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide

1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 110921044) has the molecular formula C15H26IN3 and a molecular weight of 375.30 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide
PubChem CID110921044
Molecular FormulaC15H26IN3
Molecular Weight375.30 g/mol
Exact Mass375.12
IUPAC Name1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CCc1ccc(C)cc1C.I
InChIInChI=1S/C15H25N3.HI/c1-5-13(4)18-15(16)17-9-8-14-7-6-11(2)10-12(14)3;/h6-7,10,13H,5,8-9H2,1-4H3,(H3,16,17,18);1H
InChIKeyWKYBTHZJMARPBC-UHFFFAOYSA-N
XLogP3.17
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 53.17
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-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 110920367
1-butan-2-yl-2-[[4-(dimethylamino)-2-methylphenyl]methyl]guanidine
CID 111414913
1-butan-2-yl-2-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111464833
2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111125202
1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine
CID 110946158
1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 60590409
2-[2-(2,4-dimethylphenyl)ethyl]-1-(2-phenylethyl)guanidine
CID 111075809
N-[(2S)-butan-2-yl]-2-(2,4-dimethylphenyl)acetamide
CID 95875267
2-[2-(2,4-dimethylphenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111075828
1-butan-2-yl-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110920131
1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine
CID 110919328
2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111818651

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide (CID 110921044) is 1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/CCc1ccc(C)cc1C.I.
What is the InChIKey of 1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is WKYBTHZJMARPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3.HI/c1-5-13(4)18-15(16)17-9-8-14-7-6-11(2)10-12(14)3;/h6-7,10,13H,5,8-9H2,1-4H3,(H3,16,17,18);1H.
What are the key properties of 1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide?
1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 375.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110921044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).