4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide

C13H17F2N3O — CID 102740176

IUPAC4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(OCCN(C)C2CC2)c(F)c1
InChIInChI=1S/C13H17F2N3O/c1-18(9-2-3-9)4-5-19-12-10(14)6-8(13(16)17)7-11(12)15/h6-7,9H,2-5H2,1H3,(H3,16,17)
InChIKeyCUTCYJUHSLCDPJ-UHFFFAOYSA-N
MW269.29 g/mol
LogP1.72
Rot. Bonds6

About 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide

4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide (PubChem CID 102740176) has the molecular formula C13H17F2N3O and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide
PubChem CID102740176
Molecular FormulaC13H17F2N3O
Molecular Weight269.29 g/mol
Exact Mass269.13
IUPAC Name4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(OCCN(C)C2CC2)c(F)c1
InChIInChI=1S/C13H17F2N3O/c1-18(9-2-3-9)4-5-19-12-10(14)6-8(13(16)17)7-11(12)15/h6-7,9H,2-5H2,1H3,(H3,16,17)
InChIKeyCUTCYJUHSLCDPJ-UHFFFAOYSA-N
XLogP1.72
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 51.72
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-fluorobenzenecarboximidamide
CID 102740175
3,5-difluoro-4-propoxybenzenecarboximidamide
CID 81293988
4-[cyclopropyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81294570
3,5-difluoro-4-[3-(2-methoxyethoxy)propoxy]benzenecarboximidamide
CID 103402805
3,5-difluoro-4-(2-propan-2-yloxyethoxy)benzenecarboximidamide
CID 81293857
3-chloro-2-[2-[cyclopropyl(methyl)amino]ethoxy]pyridine-4-carboximidamide
CID 102740205
3,5-difluoro-4-(2-pyridin-2-ylethoxy)benzenecarboximidamide
CID 81293475
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid
CID 102741131
4-[(4-ethylcyclohexyl)-methylamino]-3-fluorobenzenecarboximidamide
CID 61448650
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81293235
3,5-difluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarboximidamide
CID 81293376
4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 60983822

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide?
The IUPAC name of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide (CID 102740176) is 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide.
What is the SMILES notation for 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide?
The canonical SMILES for 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(OCCN(C)C2CC2)c(F)c1.
What is the InChIKey of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide?
The InChIKey is CUTCYJUHSLCDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O/c1-18(9-2-3-9)4-5-19-12-10(14)6-8(13(16)17)7-11(12)15/h6-7,9H,2-5H2,1H3,(H3,16,17).
What are the key properties of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide?
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3,5-difluorobenzenecarboximidamide has a molecular weight of 269.29 g/mol, XLogP of 1.72, 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]-3,5-difluorobenzenecarboximidamide is sourced from PubChem (CID 102740176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).