4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide

C13H18FN3O — CID 102740175

IUPAC4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCN(C)C2CC2)c(F)c1
InChIInChI=1S/C13H18FN3O/c1-17(10-3-4-10)6-7-18-12-5-2-9(13(15)16)8-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H3,15,16)
InChIKeyVRZCNYZVHNSWBW-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.58
Rot. Bonds6

About 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide

4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide (PubChem CID 102740175) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide
PubChem CID102740175
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCN(C)C2CC2)c(F)c1
InChIInChI=1S/C13H18FN3O/c1-17(10-3-4-10)6-7-18-12-5-2-9(13(15)16)8-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H3,15,16)
InChIKeyVRZCNYZVHNSWBW-UHFFFAOYSA-N
XLogP1.58
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
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

4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide
CID 102740176
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid
CID 102741131
4-(cyclohexylmethoxy)-3-fluorobenzenecarboximidamide
CID 62383562
3-fluoro-4-(2-methylpropoxy)benzenecarboximidamide;hydrochloride
CID 82253205
4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81294570
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzenecarboximidamide
CID 107666557
4-[(4-ethylcyclohexyl)-methylamino]-3-fluorobenzenecarboximidamide
CID 61448650
4-(2-ethylcyclohexyl)oxy-3-fluorobenzenecarboximidamide
CID 43658441
N-[2-[2-(aminomethyl)-4-fluorophenoxy]ethyl]-N-methylcyclopropanamine
CID 102739688
4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide
CID 61103074
2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid
CID 102740359
3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740111

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide (CID 102740175) is 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCN(C)C2CC2)c(F)c1.
What is the InChIKey of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide?
The InChIKey is VRZCNYZVHNSWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-17(10-3-4-10)6-7-18-12-5-2-9(13(15)16)8-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H3,15,16).
What are the key properties of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide?
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide has a molecular weight of 251.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 102740175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).