5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide

C16H18BrN3 — CID 114892898

IUPAC5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N(C)Cc1cccc(C)c1
InChIInChI=1S/C16H18BrN3/c1-11-4-3-5-12(8-11)10-20(2)15-7-6-13(17)9-14(15)16(18)19/h3-9H,10H2,1-2H3,(H3,18,19)
InChIKeyRLQXJTJLJOROAD-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.68
Rot. Bonds4

About 5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide

5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide (PubChem CID 114892898) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
PubChem CID114892898
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N(C)Cc1cccc(C)c1
InChIInChI=1S/C16H18BrN3/c1-11-4-3-5-12(8-11)10-20(2)15-7-6-13(17)9-14(15)16(18)19/h3-9H,10H2,1-2H3,(H3,18,19)
InChIKeyRLQXJTJLJOROAD-UHFFFAOYSA-N
XLogP3.68
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.68
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-bromo-2-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 114904462
4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114902862
5-bromo-2-[(2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 114892900
5-bromo-2-[methyl(propyl)amino]benzenecarboximidamide
CID 114892861
4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114903931
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 82972283
2-bromo-4-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279167
2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114882056
1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 44827695
2-(2-aminopropyl)-5-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 63815166
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 63093863
2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide
CID 107110089

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide?
The IUPAC name of 5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide (CID 114892898) is 5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for 5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1N(C)Cc1cccc(C)c1.
What is the InChIKey of 5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide?
The InChIKey is RLQXJTJLJOROAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c1-11-4-3-5-12(8-11)10-20(2)15-7-6-13(17)9-14(15)16(18)19/h3-9H,10H2,1-2H3,(H3,18,19).
What are the key properties of 5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide?
5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide has a molecular weight of 332.25 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 114892898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).