3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide

C13H13BrN4 — CID 55137507

IUPAC3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)c2ccc(Br)cn2)c1
InChIInChI=1S/C13H13BrN4/c1-18(12-6-5-10(14)8-17-12)11-4-2-3-9(7-11)13(15)16/h2-8H,1H3,(H3,15,16)
InChIKeyJIGATGJUJAMEFK-UHFFFAOYSA-N
MW305.18 g/mol
LogP2.90
Rot. Bonds3

About 3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide

3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide (PubChem CID 55137507) has the molecular formula C13H13BrN4 and a molecular weight of 305.18 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide
PubChem CID55137507
Molecular FormulaC13H13BrN4
Molecular Weight305.18 g/mol
Exact Mass304.03
IUPAC Name3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)c2ccc(Br)cn2)c1
InChIInChI=1S/C13H13BrN4/c1-18(12-6-5-10(14)8-17-12)11-4-2-3-9(7-11)13(15)16/h2-8H,1H3,(H3,15,16)
InChIKeyJIGATGJUJAMEFK-UHFFFAOYSA-N
XLogP2.90
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 52.90
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-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide
CID 62970344
3-[methyl-(3-methyl-2-pyridinyl)amino]benzenecarboximidamide
CID 62971035
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)-methylamino]benzenecarboximidamide
CID 62971388
3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide
CID 62971878
3-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55140989
3-[(5-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55141377
4-(3-carbamimidoyl-N-methylanilino)-N-methylpyridine-2-carboxamide
CID 62969464
3-[6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl(methyl)amino]benzenecarboximidamide
CID 62971559
3-[methyl(propyl)amino]benzenecarboximidamide
CID 62970999
4-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]benzenecarboximidamide
CID 79718865
3-[2-fluoroethyl(methyl)amino]benzenecarboximidamide
CID 80696188
3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide
CID 62971749

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide (CID 55137507) is 3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N(C)c2ccc(Br)cn2)c1.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide?
The InChIKey is JIGATGJUJAMEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4/c1-18(12-6-5-10(14)8-17-12)11-4-2-3-9(7-11)13(15)16/h2-8H,1H3,(H3,15,16).
What are the key properties of 3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide?
3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide has a molecular weight of 305.18 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide is sourced from PubChem (CID 55137507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).