2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide

C16H18BrN3 — CID 107110089

IUPAC2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C)c1N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3/c1-11-4-3-5-14(16(18)19)15(11)20(2)10-12-6-8-13(17)9-7-12/h3-9H,10H2,1-2H3,(H3,18,19)
InChIKeyKELYXJDAGBOWDS-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.68
Rot. Bonds4

About 2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide

2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide (PubChem CID 107110089) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide
PubChem CID107110089
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C)c1N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3/c1-11-4-3-5-14(16(18)19)15(11)20(2)10-12-6-8-13(17)9-7-12/h3-9H,10H2,1-2H3,(H3,18,19)
InChIKeyKELYXJDAGBOWDS-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

2-[2-hydroxyethyl(methyl)amino]-3-methylbenzenecarboximidamide
CID 107110059
2-[benzyl(ethyl)amino]-3-methylbenzenecarboximidamide
CID 107109995
2-(diethylamino)-3-methylbenzenecarboximidamide
CID 107109942
3-methyl-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide
CID 107110371
2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
CID 107110403
5-[(4-bromophenyl)methyl-methylamino]pyridine-2-carboximidamide
CID 115489551
4-bromo-2-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 114904462
5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114892898
3-methyl-2-[methyl(3-methylbutan-2-yl)amino]benzenecarboximidamide
CID 107110036
3-methyl-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 107110265
3-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzenecarboximidamide
CID 107110148
N-benzyl-2-bromo-N,6-dimethylaniline
CID 91032005

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide (CID 107110089) is 2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide is [H]/N=C(\N)c1cccc(C)c1N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide?
The InChIKey is KELYXJDAGBOWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c1-11-4-3-5-14(16(18)19)15(11)20(2)10-12-6-8-13(17)9-7-12/h3-9H,10H2,1-2H3,(H3,18,19).
What are the key properties of 2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide?
2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide 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 2-[(4-bromophenyl)methyl-methylamino]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 107110089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).