(4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

C16H28N2O+2 — CID 2173496

IUPAC(4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESCOc1ccc(C[NH+](C)C2CC[NH+](C)CC2)cc1C
InChIInChI=1S/C16H26N2O/c1-13-11-14(5-6-16(13)19-4)12-18(3)15-7-9-17(2)10-8-15/h5-6,11,15H,7-10,12H2,1-4H3/p+2
InChIKeyJVMMMNPBTDPIQB-UHFFFAOYSA-P
MW264.41 g/mol
LogP-0.30
Rot. Bonds4

About (4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

(4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (PubChem CID 2173496) has the molecular formula C16H28N2O+2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name(4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
PubChem CID2173496
Molecular FormulaC16H28N2O+2
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name(4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESCOc1ccc(C[NH+](C)C2CC[NH+](C)CC2)cc1C
InChIInChI=1S/C16H26N2O/c1-13-11-14(5-6-16(13)19-4)12-18(3)15-7-9-17(2)10-8-15/h5-6,11,15H,7-10,12H2,1-4H3/p+2
InChIKeyJVMMMNPBTDPIQB-UHFFFAOYSA-P
XLogP-0.30
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
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-2,5-dimethylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 7377989
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
(5,8-dimethoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 3635046
(4-methoxy-3-methylphenyl)methylphosphane
CID 89138390
2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 7021849
N-(methoxymethyl)-1-(4-methoxy-3-methylphenyl)-N-methylmethanamine
CID 115258645
4-[(4-methoxy-3-methylphenyl)methylamino]cyclohexan-1-ol
CID 43233134
1-(4-ethylcyclohexyl)-N-[(4-methoxy-3-methylphenyl)methyl]methanamine
CID 63451553
(4-methoxy-3-methylphenyl)methylhydrazine
CID 53404033
N-[(4-methoxy-3-methylphenyl)methyl]cyclopent-3-en-1-amine
CID 115696394
N-cyclopropyl-N'-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-methylethane-1,2-diamine
CID 115207128
N-[(4-methoxy-3-methylphenyl)methyl]-2-methylcyclopentan-1-amine
CID 55171660

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of (4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (CID 2173496) is (4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for (4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for (4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is COc1ccc(C[NH+](C)C2CC[NH+](C)CC2)cc1C.
What is the InChIKey of (4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The InChIKey is JVMMMNPBTDPIQB-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H26N2O/c1-13-11-14(5-6-16(13)19-4)12-18(3)15-7-9-17(2)10-8-15/h5-6,11,15H,7-10,12H2,1-4H3/p+2.
What are the key properties of (4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
(4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium has a molecular weight of 264.41 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-methylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 2173496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).