2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine

C15H24ClFN4 — CID 134108655

IUPAC2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine
SMILESCC(C)N/C(=N\CC(C)(C)CN)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H24ClFN4/c1-10(2)20-14(19-9-15(3,4)8-18)21-11-5-6-13(17)12(16)7-11/h5-7,10H,8-9,18H2,1-4H3,(H2,19,20,21)
InChIKeySARKPSZAGRJIEL-UHFFFAOYSA-N
MW314.84 g/mol
LogP3.23
Rot. Bonds5

About 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine

2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine (PubChem CID 134108655) has the molecular formula C15H24ClFN4 and a molecular weight of 314.84 g/mol. Its IUPAC name is 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine
PubChem CID134108655
Molecular FormulaC15H24ClFN4
Molecular Weight314.84 g/mol
Exact Mass314.17
IUPAC Name2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine
SMILESCC(C)N/C(=N\CC(C)(C)CN)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H24ClFN4/c1-10(2)20-14(19-9-15(3,4)8-18)21-11-5-6-13(17)12(16)7-11/h5-7,10H,8-9,18H2,1-4H3,(H2,19,20,21)
InChIKeySARKPSZAGRJIEL-UHFFFAOYSA-N
XLogP3.23
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine?
The IUPAC name of 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine (CID 134108655) is 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine.
What is the SMILES notation for 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine?
The canonical SMILES for 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine is CC(C)N/C(=N\CC(C)(C)CN)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine?
The InChIKey is SARKPSZAGRJIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClFN4/c1-10(2)20-14(19-9-15(3,4)8-18)21-11-5-6-13(17)12(16)7-11/h5-7,10H,8-9,18H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine?
2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine has a molecular weight of 314.84 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine is sourced from PubChem (CID 134108655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).