1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine

C13H21FN4 — CID 116513970

IUPAC1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\NN)NC(C)c1ccccc1F
InChIInChI=1S/C13H21FN4/c1-9(2)8-16-13(18-15)17-10(3)11-6-4-5-7-12(11)14/h4-7,9-10H,8,15H2,1-3H3,(H2,16,17,18)
InChIKeyGWKCNZRBVRDDPR-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.95
Rot. Bonds4

About 1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine

1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine (PubChem CID 116513970) has the molecular formula C13H21FN4 and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine
PubChem CID116513970
Molecular FormulaC13H21FN4
Molecular Weight252.34 g/mol
Exact Mass252.18
IUPAC Name1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\NN)NC(C)c1ccccc1F
InChIInChI=1S/C13H21FN4/c1-9(2)8-16-13(18-15)17-10(3)11-6-4-5-7-12(11)14/h4-7,9-10H,8,15H2,1-3H3,(H2,16,17,18)
InChIKeyGWKCNZRBVRDDPR-UHFFFAOYSA-N
XLogP1.95
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-fluorophenyl)-2-(2-methylpropyl)guanidine
CID 116512402
1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111323674
1-amino-2-(2-methylpropyl)-3-pentan-3-ylguanidine
CID 104882850
1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine
CID 116514362
(2S)-2-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methylpentanamide
CID 81377311
(2R)-2-amino-N-[1-(2-fluorophenyl)ethyl]propanamide
CID 78972216
3-amino-N-[1-(2-fluorophenyl)ethyl]butanamide
CID 60927923
1-amino-2-[2-(2-fluorophenyl)ethyl]-3-propan-2-ylguanidine
CID 116512072
2-chloro-N-[(1S)-1-(2-fluorophenyl)ethyl]acetamide
CID 166408408
ethyl 2-[1-(2-fluorophenyl)ethylamino]-2-oxoacetate
CID 54964438
(2R)-2-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]butanamide
CID 81377906
ethyl 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoate
CID 81380473

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine (CID 116513970) is 1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\NN)NC(C)c1ccccc1F.
What is the InChIKey of 1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine?
The InChIKey is GWKCNZRBVRDDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4/c1-9(2)8-16-13(18-15)17-10(3)11-6-4-5-7-12(11)14/h4-7,9-10H,8,15H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine?
1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine has a molecular weight of 252.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 116513970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).