2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide

C16H18BrN3 — CID 114883608

IUPAC2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1N(CC)Cc1ccccc1
InChIInChI=1S/C16H18BrN3/c1-2-20(11-12-7-4-3-5-8-12)14-10-6-9-13(17)15(14)16(18)19/h3-10H,2,11H2,1H3,(H3,18,19)
InChIKeyVSFXTXCJYSHLMR-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.76
Rot. Bonds5

About 2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide

2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide (PubChem CID 114883608) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide
PubChem CID114883608
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1N(CC)Cc1ccccc1
InChIInChI=1S/C16H18BrN3/c1-2-20(11-12-7-4-3-5-8-12)14-10-6-9-13(17)15(14)16(18)19/h3-10H,2,11H2,1H3,(H3,18,19)
InChIKeyVSFXTXCJYSHLMR-UHFFFAOYSA-N
XLogP3.76
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.76
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-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide
CID 114883755
2-bromo-6-(N-butylanilino)benzenecarboximidamide
CID 114883833
2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 114883728
2-[benzyl(ethyl)amino]-3-methylbenzenecarboximidamide
CID 107109995
2-chloro-6-(diethylamino)benzenecarboximidamide
CID 62502596
4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81285393
2-bromo-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 107480239
2-[benzyl(ethyl)amino]pyrimidine-4-carboximidamide
CID 107550123
2-bromo-6-ethylsulfanylbenzenecarboximidamide
CID 114884380
2-amino-6-bromobenzenecarboximidamide
CID 114883758
4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide
CID 114904492
2-(dibenzylamino)pyridine-3-carboximidamide
CID 130157138

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide?
The IUPAC name of 2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide (CID 114883608) is 2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide?
The canonical SMILES for 2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide is [H]/N=C(\N)c1c(Br)cccc1N(CC)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide?
The InChIKey is VSFXTXCJYSHLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c1-2-20(11-12-7-4-3-5-8-12)14-10-6-9-13(17)15(14)16(18)19/h3-10H,2,11H2,1H3,(H3,18,19).
What are the key properties of 2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide?
2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide has a molecular weight of 332.25 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide is sourced from PubChem (CID 114883608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).