3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide

C16H17BrClN3 — CID 82787154

IUPAC3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)C(C)c2cccc(Cl)c2)c(Br)c1
InChIInChI=1S/C16H17BrClN3/c1-10(11-4-3-5-13(18)8-11)21(2)15-7-6-12(16(19)20)9-14(15)17/h3-10H,1-2H3,(H3,19,20)
InChIKeyLGEOGJUUYLZZIA-UHFFFAOYSA-N
MW366.69 g/mol
LogP4.58
Rot. Bonds4

About 3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide

3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide (PubChem CID 82787154) has the molecular formula C16H17BrClN3 and a molecular weight of 366.69 g/mol. Its IUPAC name is 3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
PubChem CID82787154
Molecular FormulaC16H17BrClN3
Molecular Weight366.69 g/mol
Exact Mass365.03
IUPAC Name3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)C(C)c2cccc(Cl)c2)c(Br)c1
InChIInChI=1S/C16H17BrClN3/c1-10(11-4-3-5-13(18)8-11)21(2)15-7-6-12(16(19)20)9-14(15)17/h3-10H,1-2H3,(H3,19,20)
InChIKeyLGEOGJUUYLZZIA-UHFFFAOYSA-N
XLogP4.58
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.69
LogP ≤ 54.58
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-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine
CID 55187118
3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide
CID 82798993
5-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
CID 62978649
4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114903180
2-[1-(4-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
CID 62978295
3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 82799418
(1R)-1-[2-[1-(3-chlorophenyl)ethyl-methylamino]phenyl]ethanol
CID 78941110
5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzamide
CID 62979796
1-N-[1-(3-chlorophenyl)ethyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 62980389
3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 82800268
4-(aminomethyl)-2-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline
CID 63087520
2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide
CID 63520669

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide (CID 82787154) is 3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)C(C)c2cccc(Cl)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide?
The InChIKey is LGEOGJUUYLZZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN3/c1-10(11-4-3-5-13(18)8-11)21(2)15-7-6-12(16(19)20)9-14(15)17/h3-10H,1-2H3,(H3,19,20).
What are the key properties of 3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide?
3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide has a molecular weight of 366.69 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide is sourced from PubChem (CID 82787154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).