4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide

C15H17BrN4 — CID 114904492

IUPAC4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N(CC)Cc1ccncc1
InChIInChI=1S/C15H17BrN4/c1-2-20(10-11-5-7-19-8-6-11)14-9-12(16)3-4-13(14)15(17)18/h3-9H,2,10H2,1H3,(H3,17,18)
InChIKeySFBFTPOOKNFIMT-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.15
Rot. Bonds5

About 4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide

4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide (PubChem CID 114904492) has the molecular formula C15H17BrN4 and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide
PubChem CID114904492
Molecular FormulaC15H17BrN4
Molecular Weight333.23 g/mol
Exact Mass332.06
IUPAC Name4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N(CC)Cc1ccncc1
InChIInChI=1S/C15H17BrN4/c1-2-20(10-11-5-7-19-8-6-11)14-9-12(16)3-4-13(14)15(17)18/h3-9H,2,10H2,1H3,(H3,17,18)
InChIKeySFBFTPOOKNFIMT-UHFFFAOYSA-N
XLogP3.15
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.15
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

4-bromo-2-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 114904462
2-N-ethyl-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
CID 54948094
4-bromo-2-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 114904389
5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide
CID 114893089
4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide
CID 114904502
3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 114288289
2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide
CID 114883608
4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 114904511
5-bromo-2-(dibutylamino)benzenecarboximidamide
CID 114892850
5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarboximidamide
CID 114892967
4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide
CID 114904547
4-[ethyl(pyridin-4-ylmethyl)amino]-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81272941

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide?
The IUPAC name of 4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide (CID 114904492) is 4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide?
The canonical SMILES for 4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Br)cc1N(CC)Cc1ccncc1.
What is the InChIKey of 4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide?
The InChIKey is SFBFTPOOKNFIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4/c1-2-20(10-11-5-7-19-8-6-11)14-9-12(16)3-4-13(14)15(17)18/h3-9H,2,10H2,1H3,(H3,17,18).
What are the key properties of 4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide?
4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide has a molecular weight of 333.23 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 114904492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).