1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine

C14H21NO3 — CID 143148512

IUPAC1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine
SMILESCOc1cc(CN2CCC(C)CC2)ccc1OO
InChIInChI=1S/C14H21NO3/c1-11-5-7-15(8-6-11)10-12-3-4-13(18-16)14(9-12)17-2/h3-4,9,11,16H,5-8,10H2,1-2H3
InChIKeyBNURRYPNKMWXMQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.78
Rot. Bonds4

About 1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine

1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine (PubChem CID 143148512) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine
PubChem CID143148512
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine
SMILESCOc1cc(CN2CCC(C)CC2)ccc1OO
InChIInChI=1S/C14H21NO3/c1-11-5-7-15(8-6-11)10-12-3-4-13(18-16)14(9-12)17-2/h3-4,9,11,16H,5-8,10H2,1-2H3
InChIKeyBNURRYPNKMWXMQ-UHFFFAOYSA-N
XLogP2.78
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482
[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 65341079
1-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72853462
4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
N-[[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 84745879
methyl 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]acetate
CID 16767490
(3S,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperidine
CID 784275
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
(2R,6R)-4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine
CID 756427
1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047020
1-[(3,4-dimethoxyphenyl)methyl]-4-methylpiperidin-4-amine
CID 82122424

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine?
The IUPAC name of 1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine (CID 143148512) is 1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine.
What is the SMILES notation for 1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine?
The canonical SMILES for 1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine is COc1cc(CN2CCC(C)CC2)ccc1OO.
What is the InChIKey of 1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine?
The InChIKey is BNURRYPNKMWXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11-5-7-15(8-6-11)10-12-3-4-13(18-16)14(9-12)17-2/h3-4,9,11,16H,5-8,10H2,1-2H3.
What are the key properties of 1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine?
1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine has a molecular weight of 251.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine is sourced from PubChem (CID 143148512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).