1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine

C14H23FN4 — CID 116515867

IUPAC1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine
SMILESCCCC/N=C(\NN)NCCc1ccc(F)cc1C
InChIInChI=1S/C14H23FN4/c1-3-4-8-17-14(19-16)18-9-7-12-5-6-13(15)10-11(12)2/h5-6,10H,3-4,7-9,16H2,1-2H3,(H2,17,18,19)
InChIKeyBRFZKQCPVPZHQO-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.89
Rot. Bonds6

About 1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine

1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine (PubChem CID 116515867) has the molecular formula C14H23FN4 and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine
PubChem CID116515867
Molecular FormulaC14H23FN4
Molecular Weight266.36 g/mol
Exact Mass266.19
IUPAC Name1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine
SMILESCCCC/N=C(\NN)NCCc1ccc(F)cc1C
InChIInChI=1S/C14H23FN4/c1-3-4-8-17-14(19-16)18-9-7-12-5-6-13(15)10-11(12)2/h5-6,10H,3-4,7-9,16H2,1-2H3,(H2,17,18,19)
InChIKeyBRFZKQCPVPZHQO-UHFFFAOYSA-N
XLogP1.89
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine
CID 116515869
1-amino-2-butyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 106262764
(2S)-2-amino-N-[2-(4-fluoro-2-methylphenyl)ethyl]hexanamide
CID 103831842
2-(4-fluoro-2-methylphenyl)ethylhydrazine
CID 105220815
1-amino-2,3-dibutylguanidine
CID 116511844
4-fluoro-2-methyl-1-pentylbenzene
CID 57094925
1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine
CID 116512697
1-amino-2-butyl-3-(4-fluoro-2-iodophenyl)guanidine
CID 116515734
1-amino-2-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 116515866
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110058415
2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111151283
4-fluoro-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylbenzamide
CID 115745663

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine?
The IUPAC name of 1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine (CID 116515867) is 1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine?
The canonical SMILES for 1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine is CCCC/N=C(\NN)NCCc1ccc(F)cc1C.
What is the InChIKey of 1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine?
The InChIKey is BRFZKQCPVPZHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4/c1-3-4-8-17-14(19-16)18-9-7-12-5-6-13(15)10-11(12)2/h5-6,10H,3-4,7-9,16H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine?
1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine has a molecular weight of 266.36 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 116515867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).