4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide

C16H22FN3 — CID 63681580

IUPAC4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC2CC3CCC2C3)c(F)c1
InChIInChI=1S/C16H22FN3/c1-20(9-13-7-10-2-3-11(13)6-10)15-5-4-12(16(18)19)8-14(15)17/h4-5,8,10-11,13H,2-3,6-7,9H2,1H3,(H3,18,19)
InChIKeySHMITJKVPQTXRC-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.98
Rot. Bonds4

About 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide

4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide (PubChem CID 63681580) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
PubChem CID63681580
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC2CC3CCC2C3)c(F)c1
InChIInChI=1S/C16H22FN3/c1-20(9-13-7-10-2-3-11(13)6-10)15-5-4-12(16(18)19)8-14(15)17/h4-5,8,10-11,13H,2-3,6-7,9H2,1H3,(H3,18,19)
InChIKeySHMITJKVPQTXRC-UHFFFAOYSA-N
XLogP2.98
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.98
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-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 60983822
(1S)-1-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorophenyl]ethanol
CID 63682288
3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 63682795
4-[(4-ethylcyclohexyl)-methylamino]-3-fluorobenzenecarboximidamide
CID 61448650
4-(dimethylamino)-3-fluorobenzenecarboximidamide
CID 43658256
4-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-bromo-2-fluoro-N-methylaniline
CID 107532386
2-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methylaniline
CID 63687901
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile
CID 107933828
3-fluoro-4-[methyl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 43658312
3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide
CID 63088227
4-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-fluoro-N-methylaniline
CID 115366879
3-methyl-4-[methyl(oxolan-2-ylmethyl)amino]benzenecarboximidamide
CID 61432084

Frequently Asked Questions

What is the IUPAC name of 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide (CID 63681580) is 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CC2CC3CCC2C3)c(F)c1.
What is the InChIKey of 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide?
The InChIKey is SHMITJKVPQTXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-20(9-13-7-10-2-3-11(13)6-10)15-5-4-12(16(18)19)8-14(15)17/h4-5,8,10-11,13H,2-3,6-7,9H2,1H3,(H3,18,19).
What are the key properties of 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide?
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide has a molecular weight of 275.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 63681580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).