1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine

C12H18ClN3 — CID 119041451

IUPAC1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(\N)NCC(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN3/c1-12(2,8-16-11(14)15-3)9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H3,14,15,16)
InChIKeyWDEMACLWODRJOH-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.15
Rot. Bonds3

About 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine

1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine (PubChem CID 119041451) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine
PubChem CID119041451
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(\N)NCC(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN3/c1-12(2,8-16-11(14)15-3)9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H3,14,15,16)
InChIKeyWDEMACLWODRJOH-UHFFFAOYSA-N
XLogP2.15
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.15
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 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine (CID 119041451) is 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine is C/N=C(\N)NCC(C)(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine?
The InChIKey is WDEMACLWODRJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-12(2,8-16-11(14)15-3)9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine?
1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine has a molecular weight of 239.75 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 119041451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).