2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide

C13H18BrN3 — CID 107279080

IUPAC2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCC(C)C2)cc1Br
InChIInChI=1S/C13H18BrN3/c1-9-3-2-6-17(8-9)10-4-5-11(13(15)16)12(14)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H3,15,16)
InChIKeyUFBXQSJLADLKDG-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.97
Rot. Bonds2

About 2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide

2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide (PubChem CID 107279080) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide
PubChem CID107279080
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCC(C)C2)cc1Br
InChIInChI=1S/C13H18BrN3/c1-9-3-2-6-17(8-9)10-4-5-11(13(15)16)12(14)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H3,15,16)
InChIKeyUFBXQSJLADLKDG-UHFFFAOYSA-N
XLogP2.97
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide (CID 107279080) is 2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCCC(C)C2)cc1Br.
What is the InChIKey of 2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide?
The InChIKey is UFBXQSJLADLKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c1-9-3-2-6-17(8-9)10-4-5-11(13(15)16)12(14)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H3,15,16).
What are the key properties of 2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide?
2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide has a molecular weight of 296.21 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 107279080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).