(4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium

C16H26NO+ — CID 7071651

IUPAC(4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium
SMILESCOc1ccc(C[NH2+][C@H]2CCCC[C@@H]2C)cc1C
InChIInChI=1S/C16H25NO/c1-12-6-4-5-7-15(12)17-11-14-8-9-16(18-3)13(2)10-14/h8-10,12,15,17H,4-7,11H2,1-3H3/p+1/t12-,15-/m0/s1
InChIKeyICPNPQVKYJJHJP-WFASDCNBSA-O
MW248.39 g/mol
LogP2.65
Rot. Bonds4

About (4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium

(4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium (PubChem CID 7071651) has the molecular formula C16H26NO+ and a molecular weight of 248.39 g/mol. Its IUPAC name is (4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium.

Molecular Properties

Compound Name(4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium
PubChem CID7071651
Molecular FormulaC16H26NO+
Molecular Weight248.39 g/mol
Exact Mass248.20
IUPAC Name(4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium
SMILESCOc1ccc(C[NH2+][C@H]2CCCC[C@@H]2C)cc1C
InChIInChI=1S/C16H25NO/c1-12-6-4-5-7-15(12)17-11-14-8-9-16(18-3)13(2)10-14/h8-10,12,15,17H,4-7,11H2,1-3H3/p+1/t12-,15-/m0/s1
InChIKeyICPNPQVKYJJHJP-WFASDCNBSA-O
XLogP2.65
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-3-methylphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 7071650
(3-chloro-4-methoxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 2237741
(3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium
CID 11920159
N-[(4-methoxy-3-methylphenyl)methyl]-2-methylcyclopentan-1-amine
CID 55171660
(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 2236096
(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium
CID 2236098
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium
CID 7998819
(3-bromo-4-methoxyphenyl)methyl-cyclopentylazanium
CID 4743348
4-(4-methoxy-3-methylphenyl)-N-(2-methylcyclohexyl)butanamide
CID 3823033
(3,5-dimethoxyphenyl)methyl-[(4-methoxy-3-methylphenyl)methyl]azanium
CID 3648788
2-[(4-methoxy-3-methylphenyl)methoxy]oxane
CID 66596594
(4-methoxy-3-methylphenyl)methylphosphane
CID 89138390

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium?
The IUPAC name of (4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium (CID 7071651) is (4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium.
What is the SMILES notation for (4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium?
The canonical SMILES for (4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium is COc1ccc(C[NH2+][C@H]2CCCC[C@@H]2C)cc1C.
What is the InChIKey of (4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium?
The InChIKey is ICPNPQVKYJJHJP-WFASDCNBSA-O. The full InChI is InChI=1S/C16H25NO/c1-12-6-4-5-7-15(12)17-11-14-8-9-16(18-3)13(2)10-14/h8-10,12,15,17H,4-7,11H2,1-3H3/p+1/t12-,15-/m0/s1.
What are the key properties of (4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium?
(4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium has a molecular weight of 248.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium is sourced from PubChem (CID 7071651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).