3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide

C15H22FN3O — CID 107117850

IUPAC3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(CCO)C2CCCC2)c1F
InChIInChI=1S/C15H22FN3O/c16-14-11(4-3-7-13(14)15(17)18)10-19(8-9-20)12-5-1-2-6-12/h3-4,7,12,20H,1-2,5-6,8-10H2,(H3,17,18)
InChIKeyQDZPBBFPYSQEDP-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.85
Rot. Bonds6

About 3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide

3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide (PubChem CID 107117850) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide
PubChem CID107117850
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(CCO)C2CCCC2)c1F
InChIInChI=1S/C15H22FN3O/c16-14-11(4-3-7-13(14)15(17)18)10-19(8-9-20)12-5-1-2-6-12/h3-4,7,12,20H,1-2,5-6,8-10H2,(H3,17,18)
InChIKeyQDZPBBFPYSQEDP-UHFFFAOYSA-N
XLogP1.85
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115730
3-[(dipropylamino)methyl]-2-fluorobenzenecarboximidamide
CID 107117720
3-(cyclohexyloxymethyl)-2-fluorobenzenecarboximidamide
CID 107118103
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117783
2-[cyclobutyl(naphthalen-1-ylmethyl)amino]ethanol
CID 102677069
3-(cyclopropylmethoxymethyl)-2-fluorobenzenecarboximidamide
CID 107118142
2-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102862932
3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117984
2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide
CID 107117715
3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115319
2-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbenzenecarboximidamide
CID 107110139
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide
CID 107117878

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide?
The IUPAC name of 3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide (CID 107117850) is 3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide?
The canonical SMILES for 3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(CCO)C2CCCC2)c1F.
What is the InChIKey of 3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide?
The InChIKey is QDZPBBFPYSQEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c16-14-11(4-3-7-13(14)15(17)18)10-19(8-9-20)12-5-1-2-6-12/h3-4,7,12,20H,1-2,5-6,8-10H2,(H3,17,18).
What are the key properties of 3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide?
3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide has a molecular weight of 279.36 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 107117850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).