1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine

C14H23FN4 — CID 111077591

IUPAC1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCCN(C)c1ccccc1F
InChIInChI=1S/C14H23FN4/c1-3-9-17-14(16)18-10-6-11-19(2)13-8-5-4-7-12(13)15/h4-5,7-8H,3,6,9-11H2,1-2H3,(H3,16,17,18)
InChIKeyRKZMMLHJSINZBR-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.97
Rot. Bonds7

About 1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine

1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine (PubChem CID 111077591) has the molecular formula C14H23FN4 and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine.

Molecular Properties

Compound Name1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine
PubChem CID111077591
Molecular FormulaC14H23FN4
Molecular Weight266.36 g/mol
Exact Mass266.19
IUPAC Name1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCCN(C)c1ccccc1F
InChIInChI=1S/C14H23FN4/c1-3-9-17-14(16)18-10-6-11-19(2)13-8-5-4-7-12(13)15/h4-5,7-8H,3,6,9-11H2,1-2H3,(H3,16,17,18)
InChIKeyRKZMMLHJSINZBR-UHFFFAOYSA-N
XLogP1.97
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111077592
2-[3-(2-fluoro-N-methylanilino)propyl]-1-propan-2-ylguanidine;hydroiodide
CID 111077598
3-amino-N-[3-(2-fluoro-N-methylanilino)propyl]-2-methylbutanamide;dihydrochloride
CID 120503280
1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
CID 111077608
3-amino-N-[3-(2-fluoro-N-methylanilino)propyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119861519
2-fluoro-N-methyl-N-propylaniline
CID 67818828
4-amino-N-[3-(2-fluoro-N-methylanilino)propyl]pentanamide
CID 120564944
(2S)-N-[3-(2-fluoro-N-methylanilino)propyl]-5-oxopyrrolidine-2-carboxamide
CID 94866111
1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111944454
1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629050
N-[3-(2-fluoro-N-methylanilino)propyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 71939165
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-propylguanidine;hydroiodide
CID 111752415

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine?
The IUPAC name of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine (CID 111077591) is 1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine.
What is the SMILES notation for 1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine?
The canonical SMILES for 1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine is CCC/N=C(\N)NCCCN(C)c1ccccc1F.
What is the InChIKey of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine?
The InChIKey is RKZMMLHJSINZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4/c1-3-9-17-14(16)18-10-6-11-19(2)13-8-5-4-7-12(13)15/h4-5,7-8H,3,6,9-11H2,1-2H3,(H3,16,17,18).
What are the key properties of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine?
1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine has a molecular weight of 266.36 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine is sourced from PubChem (CID 111077591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).