3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide

C16H17ClFN3 — CID 103038171

IUPAC3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H17ClFN3/c1-21(10-12-5-6-15(18)14(17)8-12)9-11-3-2-4-13(7-11)16(19)20/h2-8H,9-10H2,1H3,(H3,19,20)
InChIKeyIURYABGBTUSBPZ-UHFFFAOYSA-N
MW305.78 g/mol
LogP3.40
Rot. Bonds5

About 3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide

3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide (PubChem CID 103038171) has the molecular formula C16H17ClFN3 and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
PubChem CID103038171
Molecular FormulaC16H17ClFN3
Molecular Weight305.78 g/mol
Exact Mass305.11
IUPAC Name3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H17ClFN3/c1-21(10-12-5-6-15(18)14(17)8-12)9-11-3-2-4-13(7-11)16(19)20/h2-8H,9-10H2,1H3,(H3,19,20)
InChIKeyIURYABGBTUSBPZ-UHFFFAOYSA-N
XLogP3.40
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 53.40
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

3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 114930355
3-[[(2-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62968244
3-[[(3,5-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 105403802
3-[[(2-bromo-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62967389
3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide
CID 64566293
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide
CID 82926171
3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide
CID 104606162
3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide
CID 64772907
3-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207200
4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide
CID 61417008
3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide
CID 62966526

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide (CID 103038171) is 3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)Cc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide?
The InChIKey is IURYABGBTUSBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3/c1-21(10-12-5-6-15(18)14(17)8-12)9-11-3-2-4-13(7-11)16(19)20/h2-8H,9-10H2,1H3,(H3,19,20).
What are the key properties of 3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide?
3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide has a molecular weight of 305.78 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 103038171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).