1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine

C16H27N3 — CID 110946158

IUPAC1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCCc1ccc(C)cc1C
InChIInChI=1S/C16H27N3/c1-6-14(4)19-16(17-5)18-10-9-15-8-7-12(2)11-13(15)3/h7-8,11,14H,6,9-10H2,1-5H3,(H2,17,18,19)
InChIKeyXNJMMYIUPAIARM-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.81
Rot. Bonds5

About 1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine

1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine (PubChem CID 110946158) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine
PubChem CID110946158
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCCc1ccc(C)cc1C
InChIInChI=1S/C16H27N3/c1-6-14(4)19-16(17-5)18-10-9-15-8-7-12(2)11-13(15)3/h7-8,11,14H,6,9-10H2,1-5H3,(H2,17,18,19)
InChIKeyXNJMMYIUPAIARM-UHFFFAOYSA-N
XLogP2.81
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.81
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'}

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Related Compounds

1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 60590409
1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine
CID 111545419
N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111937618
1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine
CID 110945584
1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide
CID 110921044
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125264
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932822
1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110944386
N-[(2S)-butan-2-yl]-2-(2,4-dimethylphenyl)acetamide
CID 95875267
1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110943827
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 110945378
1-[2-(2,4-dimethylphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216191

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine (CID 110946158) is 1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine is CCC(C)N/C(=N\C)NCCc1ccc(C)cc1C.
What is the InChIKey of 1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine?
The InChIKey is XNJMMYIUPAIARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-6-14(4)19-16(17-5)18-10-9-15-8-7-12(2)11-13(15)3/h7-8,11,14H,6,9-10H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine?
1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine has a molecular weight of 261.41 g/mol, XLogP of 2.81, 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-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 110946158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).