2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine

C16H27N3 — CID 111125202

IUPAC2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CCc1ccc(C)cc1C)NC(C)C
InChIInChI=1S/C16H27N3/c1-6-17-16(19-12(2)3)18-10-9-15-8-7-13(4)11-14(15)5/h7-8,11-12H,6,9-10H2,1-5H3,(H2,17,18,19)
InChIKeyBSIDSFONNKHWIU-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.81
Rot. Bonds5

About 2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine

2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine (PubChem CID 111125202) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
PubChem CID111125202
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CCc1ccc(C)cc1C)NC(C)C
InChIInChI=1S/C16H27N3/c1-6-17-16(19-12(2)3)18-10-9-15-8-7-13(4)11-14(15)5/h7-8,11-12H,6,9-10H2,1-5H3,(H2,17,18,19)
InChIKeyBSIDSFONNKHWIU-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-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125766
1-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine
CID 111126570
2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127093
1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide
CID 110921044
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 111194704
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740
2-[2-(2,4-dimethylphenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111075828
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905543
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine
CID 111792001
1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine
CID 110946158
N-[4-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111127381

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine (CID 111125202) is 2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine is CCN/C(=N\CCc1ccc(C)cc1C)NC(C)C.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
The InChIKey is BSIDSFONNKHWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-6-17-16(19-12(2)3)18-10-9-15-8-7-13(4)11-14(15)5/h7-8,11-12H,6,9-10H2,1-5H3,(H2,17,18,19).
What are the key properties of 2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine 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 2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111125202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).