2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide

C16H24BrN3 — CID 107279366

IUPAC2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)C2CCC(C)(C)CC2)cc1Br
InChIInChI=1S/C16H24BrN3/c1-16(2)8-6-11(7-9-16)20(3)12-4-5-13(15(18)19)14(17)10-12/h4-5,10-11H,6-9H2,1-3H3,(H3,18,19)
InChIKeyYCEQYCFFBUPMEY-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.14
Rot. Bonds3

About 2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide

2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide (PubChem CID 107279366) has the molecular formula C16H24BrN3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide
PubChem CID107279366
Molecular FormulaC16H24BrN3
Molecular Weight338.29 g/mol
Exact Mass337.12
IUPAC Name2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)C2CCC(C)(C)CC2)cc1Br
InChIInChI=1S/C16H24BrN3/c1-16(2)8-6-11(7-9-16)20(3)12-4-5-13(15(18)19)14(17)10-12/h4-5,10-11H,6-9H2,1-3H3,(H3,18,19)
InChIKeyYCEQYCFFBUPMEY-UHFFFAOYSA-N
XLogP4.14
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.14
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-[cyclopentyl(methyl)amino]benzenecarboximidamide
CID 107279116
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide
CID 107279277
4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide
CID 81278074
2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 107279306
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzenecarboximidamide
CID 107279228
4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid
CID 115485553
2-bromo-4-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279167
2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279164
2-[cyclopentyl(methyl)amino]benzenecarboximidamide
CID 43267235
2-bromo-4-(4-tert-butylpiperidin-1-yl)benzenecarboximidamide
CID 107279256
2-bromo-4-(4-cyclopropylpiperazin-1-yl)benzenecarboximidamide
CID 107279188
4-methyl-2-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarboximidamide
CID 62306905

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide?
The IUPAC name of 2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide (CID 107279366) is 2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)C2CCC(C)(C)CC2)cc1Br.
What is the InChIKey of 2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide?
The InChIKey is YCEQYCFFBUPMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3/c1-16(2)8-6-11(7-9-16)20(3)12-4-5-13(15(18)19)14(17)10-12/h4-5,10-11H,6-9H2,1-3H3,(H3,18,19).
What are the key properties of 2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide?
2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide has a molecular weight of 338.29 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide is sourced from PubChem (CID 107279366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).