4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide

C16H24N4 — CID 79175339

IUPAC4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCC3CCC(C2)N3C)cc1
InChIInChI=1S/C16H24N4/c1-19-14-6-7-15(19)11-20(9-8-14)10-12-2-4-13(5-3-12)16(17)18/h2-5,14-15H,6-11H2,1H3,(H3,17,18)
InChIKeyAHGOSDPEWPDXON-UHFFFAOYSA-N
MW272.40 g/mol
LogP1.64
Rot. Bonds3

About 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide

4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide (PubChem CID 79175339) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide
PubChem CID79175339
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCC3CCC(C2)N3C)cc1
InChIInChI=1S/C16H24N4/c1-19-14-6-7-15(19)11-20(9-8-14)10-12-2-4-13(5-3-12)16(17)18/h2-5,14-15H,6-11H2,1H3,(H3,17,18)
InChIKeyAHGOSDPEWPDXON-UHFFFAOYSA-N
XLogP1.64
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 51.64
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-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 63170241
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 112625797
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 103496375
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzohydrazide
CID 79164962
4-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 61420812
4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43586087
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43246163
4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 62133576
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 61434714
2-[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]propan-1-amine
CID 105347939
methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
CID 67576280
4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 24700962

Frequently Asked Questions

What is the IUPAC name of 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide?
The IUPAC name of 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide (CID 79175339) is 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCC3CCC(C2)N3C)cc1.
What is the InChIKey of 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide?
The InChIKey is AHGOSDPEWPDXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-19-14-6-7-15(19)11-20(9-8-14)10-12-2-4-13(5-3-12)16(17)18/h2-5,14-15H,6-11H2,1H3,(H3,17,18).
What are the key properties of 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide?
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide has a molecular weight of 272.40 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 79175339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).