3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide

C16H18BrN3O — CID 62971878

IUPAC3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)CCOc2cccc(Br)c2)c1
InChIInChI=1S/C16H18BrN3O/c1-20(14-6-2-4-12(10-14)16(18)19)8-9-21-15-7-3-5-13(17)11-15/h2-7,10-11H,8-9H2,1H3,(H3,18,19)
InChIKeyPHBZUHIDQZLBNK-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.25
Rot. Bonds6

About 3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide

3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide (PubChem CID 62971878) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide
PubChem CID62971878
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)CCOc2cccc(Br)c2)c1
InChIInChI=1S/C16H18BrN3O/c1-20(14-6-2-4-12(10-14)16(18)19)8-9-21-15-7-3-5-13(17)11-15/h2-7,10-11H,8-9H2,1H3,(H3,18,19)
InChIKeyPHBZUHIDQZLBNK-UHFFFAOYSA-N
XLogP3.25
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.25
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

3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide
CID 112589680
4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide
CID 62970184
3-[methyl(propyl)amino]benzenecarboximidamide
CID 62970999
3-[2-fluoroethyl(methyl)amino]benzenecarboximidamide
CID 80696188
3-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 62971177
3-[methyl(nonyl)amino]benzenecarboximidamide
CID 63525360
3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide
CID 62971703
4-[(3-bromophenoxy)methyl]benzenecarboximidamide
CID 24705552
4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride
CID 82253881
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide
CID 55137507

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide?
The IUPAC name of 3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide (CID 62971878) is 3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide.
What is the SMILES notation for 3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide?
The canonical SMILES for 3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N(C)CCOc2cccc(Br)c2)c1.
What is the InChIKey of 3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide?
The InChIKey is PHBZUHIDQZLBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-20(14-6-2-4-12(10-14)16(18)19)8-9-21-15-7-3-5-13(17)11-15/h2-7,10-11H,8-9H2,1H3,(H3,18,19).
What are the key properties of 3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide?
3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide has a molecular weight of 348.24 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide is sourced from PubChem (CID 62971878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).