2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide

C13H18BrN3 — CID 107279277

IUPAC2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC2CCC2)cc1Br
InChIInChI=1S/C13H18BrN3/c1-17(8-9-3-2-4-9)10-5-6-11(13(15)16)12(14)7-10/h5-7,9H,2-4,8H2,1H3,(H3,15,16)
InChIKeyBJPNEXLQELHCFY-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.97
Rot. Bonds4

About 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide

2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide (PubChem CID 107279277) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide
PubChem CID107279277
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC2CCC2)cc1Br
InChIInChI=1S/C13H18BrN3/c1-17(8-9-3-2-4-9)10-5-6-11(13(15)16)12(14)7-10/h5-7,9H,2-4,8H2,1H3,(H3,15,16)
InChIKeyBJPNEXLQELHCFY-UHFFFAOYSA-N
XLogP2.97
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.97
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-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 107279306
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide
CID 107277750
2-bromo-4-[cyclopentyl(methyl)amino]benzenecarboximidamide
CID 107279116
4-[cyclobutylmethyl(methyl)amino]pyridine-2-carboximidamide
CID 62924606
2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide
CID 107279366
2-chloro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 63236890
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
CID 82799214
2-bromo-4-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279167
2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279164
2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 107536349
3-[cyclopentylmethyl(methyl)amino]pyridazine-4-carboximidamide
CID 80513486
2-[cyclohexylmethyl(methyl)amino]-5-fluorobenzenecarboximidamide
CID 63669000

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide (CID 107279277) is 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CC2CCC2)cc1Br.
What is the InChIKey of 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide?
The InChIKey is BJPNEXLQELHCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c1-17(8-9-3-2-4-9)10-5-6-11(13(15)16)12(14)7-10/h5-7,9H,2-4,8H2,1H3,(H3,15,16).
What are the key properties of 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide?
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide has a molecular weight of 296.21 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 107279277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).