4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide

C17H27N3O — CID 114482995

IUPAC4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNC1CCCCC1(C)C
InChIInChI=1S/C17H27N3O/c1-12-10-13(16(18)20-21)7-8-14(12)11-19-15-6-4-5-9-17(15,2)3/h7-8,10,15,19,21H,4-6,9,11H2,1-3H3,(H2,18,20)
InChIKeyLDBQFWQDEMLBNN-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.15
Rot. Bonds4

About 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide

4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide (PubChem CID 114482995) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
PubChem CID114482995
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNC1CCCCC1(C)C
InChIInChI=1S/C17H27N3O/c1-12-10-13(16(18)20-21)7-8-14(12)11-19-15-6-4-5-9-17(15,2)3/h7-8,10,15,19,21H,4-6,9,11H2,1-3H3,(H2,18,20)
InChIKeyLDBQFWQDEMLBNN-UHFFFAOYSA-N
XLogP3.15
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(cyclopentylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482642
N-[(2,4-dimethylphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861534
4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 104930170
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 104930169
N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 106862872
N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 114482620
4-[[cyclopentyl(methyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482466
3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107453074
N'-hydroxy-3-methyl-4-[(2-methylcyclohexyl)oxymethyl]benzenecarboximidamide
CID 114483225
N'-hydroxy-4-[[(3-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzenecarboximidamide
CID 106136351
N-[(2,4-difluorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79835366
4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482998

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide (CID 114482995) is 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CNC1CCCCC1(C)C.
What is the InChIKey of 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The InChIKey is LDBQFWQDEMLBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-12-10-13(16(18)20-21)7-8-14(12)11-19-15-6-4-5-9-17(15,2)3/h7-8,10,15,19,21H,4-6,9,11H2,1-3H3,(H2,18,20).
What are the key properties of 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide has a molecular weight of 289.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide is sourced from PubChem (CID 114482995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).