1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine

C12H18FN3 — CID 62379802

IUPAC1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine
SMILESCc1ccc(F)cc1N/C(N)=N/CC(C)C
InChIInChI=1S/C12H18FN3/c1-8(2)7-15-12(14)16-11-6-10(13)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H3,14,15,16)
InChIKeyMEMRBTGNPBCDSZ-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.52
Rot. Bonds3

About 1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine

1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine (PubChem CID 62379802) has the molecular formula C12H18FN3 and a molecular weight of 223.29 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine
PubChem CID62379802
Molecular FormulaC12H18FN3
Molecular Weight223.29 g/mol
Exact Mass223.15
IUPAC Name1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine
SMILESCc1ccc(F)cc1N/C(N)=N/CC(C)C
InChIInChI=1S/C12H18FN3/c1-8(2)7-15-12(14)16-11-6-10(13)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H3,14,15,16)
InChIKeyMEMRBTGNPBCDSZ-UHFFFAOYSA-N
XLogP2.52
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.52
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

2-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)guanidine
CID 62812620
1-(2-fluoro-5-methylphenyl)-2-(2-methylpropyl)guanidine
CID 62378730
1-(3-fluorophenyl)-2-(2-methylpropyl)guanidine
CID 62379621
1-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine
CID 62381463
2-ethyl-1-(4-fluoro-2-methylphenyl)guanidine
CID 62381276
1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine
CID 63334509
1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine
CID 107579098
1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine
CID 62378882
2-amino-N-(5-fluoro-2-methylphenyl)acetamide
CID 24700155
1-(2-chloro-5-fluorophenyl)-2-ethylguanidine
CID 107531361
3-(5-fluoro-2-methylanilino)-N'-hydroxy-2-methylpropanimidamide
CID 77029557
N-(5-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926207

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine (CID 62379802) is 1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine is Cc1ccc(F)cc1N/C(N)=N/CC(C)C.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine?
The InChIKey is MEMRBTGNPBCDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3/c1-8(2)7-15-12(14)16-11-6-10(13)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine?
1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine has a molecular weight of 223.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 62379802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).