2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine

C16H27N3 — CID 111859843

IUPAC2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine
SMILESCCc1ccc(C(C)(C)C/N=C(\N)NC(C)C)cc1
InChIInChI=1S/C16H27N3/c1-6-13-7-9-14(10-8-13)16(4,5)11-18-15(17)19-12(2)3/h7-10,12H,6,11H2,1-5H3,(H3,17,18,19)
InChIKeyYDKOXEALKGLSNY-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.84
Rot. Bonds5

About 2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine

2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine (PubChem CID 111859843) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine
PubChem CID111859843
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine
SMILESCCc1ccc(C(C)(C)C/N=C(\N)NC(C)C)cc1
InChIInChI=1S/C16H27N3/c1-6-13-7-9-14(10-8-13)16(4,5)11-18-15(17)19-12(2)3/h7-10,12H,6,11H2,1-5H3,(H3,17,18,19)
InChIKeyYDKOXEALKGLSNY-UHFFFAOYSA-N
XLogP2.84
TPSA50.41 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 ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine (CID 111859843) is 2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine is CCc1ccc(C(C)(C)C/N=C(\N)NC(C)C)cc1.
What is the InChIKey of 2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine?
The InChIKey is YDKOXEALKGLSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-6-13-7-9-14(10-8-13)16(4,5)11-18-15(17)19-12(2)3/h7-10,12H,6,11H2,1-5H3,(H3,17,18,19).
What are the key properties of 2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine?
2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine has a molecular weight of 261.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 111859843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).