2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol

C16H25N3O — CID 142273238

IUPAC2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol
SMILES[H]/N=C/c1cc(C)cc(CN(C)C2CCCCC2N)c1O
InChIInChI=1S/C16H25N3O/c1-11-7-12(9-17)16(20)13(8-11)10-19(2)15-6-4-3-5-14(15)18/h7-9,14-15,17,20H,3-6,10,18H2,1-2H3/b17-9+
InChIKeyJHPRWASIRABRHX-RQZCQDPDSA-N
MW275.40 g/mol
LogP2.40
Rot. Bonds4

About 2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol

2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol (PubChem CID 142273238) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol.

Molecular Properties

Compound Name2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol
PubChem CID142273238
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol
SMILES[H]/N=C/c1cc(C)cc(CN(C)C2CCCCC2N)c1O
InChIInChI=1S/C16H25N3O/c1-11-7-12(9-17)16(20)13(8-11)10-19(2)15-6-4-3-5-14(15)18/h7-9,14-15,17,20H,3-6,10,18H2,1-2H3/b17-9+
InChIKeyJHPRWASIRABRHX-RQZCQDPDSA-N
XLogP2.40
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-N-methyl-2-N-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1,2-diamine
CID 102639798
2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol
CID 138465406
2-chloro-6-methanimidoyl-4-methylphenol
CID 143431027
2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol
CID 138465497
4-bromo-2-methyl-6-[[methyl-(2-methylcyclohexyl)amino]methyl]phenol
CID 112621836
2-N-[(4-fluoro-3-methylphenyl)methyl]-2-N-methylcyclohexane-1,2-diamine
CID 115118030
2-N-[(3-methoxyphenyl)methyl]-2-N-methylcyclohexane-1,2-diamine
CID 61420564
2-N-(furan-3-ylmethyl)-2-N-methylcyclohexane-1,2-diamine
CID 61422604
2-N-[(5-bromothiophen-2-yl)methyl]-2-N-methylcyclohexane-1,2-diamine
CID 115118036
1-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1-N-methylcyclopentane-1,2-diamine
CID 115117484
1-N-[(4-fluorophenyl)methyl]-1-N-methylcyclopentane-1,2-diamine
CID 61413397
2-N-ethyl-2-N-methylcyclododecane-1,2-diamine
CID 43263336

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol?
The IUPAC name of 2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol (CID 142273238) is 2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol.
What is the SMILES notation for 2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol?
The canonical SMILES for 2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol is [H]/N=C/c1cc(C)cc(CN(C)C2CCCCC2N)c1O.
What is the InChIKey of 2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol?
The InChIKey is JHPRWASIRABRHX-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H25N3O/c1-11-7-12(9-17)16(20)13(8-11)10-19(2)15-6-4-3-5-14(15)18/h7-9,14-15,17,20H,3-6,10,18H2,1-2H3/b17-9+.
What are the key properties of 2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol?
2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol has a molecular weight of 275.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol is sourced from PubChem (CID 142273238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).