2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine

C12H19FN4 — CID 66580256

IUPAC2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine
SMILESCc1ccc(C(F)NCCCN=C(N)N)cc1
InChIInChI=1S/C12H19FN4/c1-9-3-5-10(6-4-9)11(13)16-7-2-8-17-12(14)15/h3-6,11,16H,2,7-8H2,1H3,(H4,14,15,17)
InChIKeyIBPDVSRNAIWDFW-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.22
Rot. Bonds6

About 2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine

2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine (PubChem CID 66580256) has the molecular formula C12H19FN4 and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine
PubChem CID66580256
Molecular FormulaC12H19FN4
Molecular Weight238.31 g/mol
Exact Mass238.16
IUPAC Name2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine
SMILESCc1ccc(C(F)NCCCN=C(N)N)cc1
InChIInChI=1S/C12H19FN4/c1-9-3-5-10(6-4-9)11(13)16-7-2-8-17-12(14)15/h3-6,11,16H,2,7-8H2,1H3,(H4,14,15,17)
InChIKeyIBPDVSRNAIWDFW-UHFFFAOYSA-N
XLogP1.22
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-methylphenyl)propyl]guanidine
CID 95436878
(2R)-N-[3-(diaminomethylideneamino)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 121452328
1-amino-2-[1-(4-methylphenyl)ethyl]guanidine
CID 64866886
1-(diaminomethylidene)-2-[1-(4-methylphenyl)ethyl]guanidine
CID 83036544
2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
CID 123630969
2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine
CID 22802145
4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butan-1-ol
CID 81356672
4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol
CID 81356259
N'-hydroxy-2,2-dimethyl-6-[1-(4-methylphenyl)ethylamino]hexanimidamide
CID 106711270
1-[1-(4-methylphenyl)ethyl]-2-propylguanidine
CID 62362034
2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine
CID 134389806
2-[2-methyl-3-[(4-methylphenyl)methylamino]propyl]guanidine
CID 66580490

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine (CID 66580256) is 2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine is Cc1ccc(C(F)NCCCN=C(N)N)cc1.
What is the InChIKey of 2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine?
The InChIKey is IBPDVSRNAIWDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4/c1-9-3-5-10(6-4-9)11(13)16-7-2-8-17-12(14)15/h3-6,11,16H,2,7-8H2,1H3,(H4,14,15,17).
What are the key properties of 2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine?
2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine has a molecular weight of 238.31 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[fluoro-(4-methylphenyl)methyl]amino]propyl]guanidine is sourced from PubChem (CID 66580256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).