4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide

C13H20FN3 — CID 43658301

IUPAC4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)C(C)CC)c(F)c1
InChIInChI=1S/C13H20FN3/c1-4-9(3)17(5-2)12-7-6-10(13(15)16)8-11(12)14/h6-9H,4-5H2,1-3H3,(H3,15,16)
InChIKeyQOCSXEARTAVBLU-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.73
Rot. Bonds5

About 4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide

4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide (PubChem CID 43658301) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide
PubChem CID43658301
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)C(C)CC)c(F)c1
InChIInChI=1S/C13H20FN3/c1-4-9(3)17(5-2)12-7-6-10(13(15)16)8-11(12)14/h6-9H,4-5H2,1-3H3,(H3,15,16)
InChIKeyQOCSXEARTAVBLU-UHFFFAOYSA-N
XLogP2.73
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(dimethylamino)-3-fluorobenzenecarboximidamide
CID 43658256
4-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarboximidamide
CID 55011485
3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarboximidamide
CID 103189206
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
CID 60929832
4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarboximidamide
CID 55227881
4-[(4-ethylcyclohexyl)-methylamino]-3-fluorobenzenecarboximidamide
CID 61448650
1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol
CID 43506190
4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 60983822
2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid
CID 54926073
3-fluoro-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 43571163
4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide
CID 63519781
3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 79490942

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide (CID 43658301) is 4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CC)C(C)CC)c(F)c1.
What is the InChIKey of 4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide?
The InChIKey is QOCSXEARTAVBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-4-9(3)17(5-2)12-7-6-10(13(15)16)8-11(12)14/h6-9H,4-5H2,1-3H3,(H3,15,16).
What are the key properties of 4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide?
4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide has a molecular weight of 237.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 43658301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).