(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium

C14H21BrNO+ — CID 6943194

IUPAC(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium
SMILESCOc1ccc(Br)cc1C[NH+]1CCC[C@H](C)C1
InChIInChI=1S/C14H20BrNO/c1-11-4-3-7-16(9-11)10-12-8-13(15)5-6-14(12)17-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3/p+1/t11-/m0/s1
InChIKeyCSEIZIUAIKPHGU-NSHDSACASA-O
MW299.23 g/mol
LogP2.27
Rot. Bonds3

About (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium

(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium (PubChem CID 6943194) has the molecular formula C14H21BrNO+ and a molecular weight of 299.23 g/mol. Its IUPAC name is (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium.

Molecular Properties

Compound Name(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium
PubChem CID6943194
Molecular FormulaC14H21BrNO+
Molecular Weight299.23 g/mol
Exact Mass298.08
IUPAC Name(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium
SMILESCOc1ccc(Br)cc1C[NH+]1CCC[C@H](C)C1
InChIInChI=1S/C14H20BrNO/c1-11-4-3-7-16(9-11)10-12-8-13(15)5-6-14(12)17-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3/p+1/t11-/m0/s1
InChIKeyCSEIZIUAIKPHGU-NSHDSACASA-O
XLogP2.27
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 2173552
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6981994
1-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 4745687
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carbohydrazide
CID 7428285
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
[1-[(5-bromo-2-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol
CID 62551822
4-bromo-2-[(3,5-dimethylcyclohexyl)oxymethyl]-1-methoxybenzene
CID 64730795
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 55192223
(3R)-1-benzyl-3-methylpiperidin-1-ium
CID 7170878
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium
CID 3949230
4-[(5-bromo-2-methoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926328

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium?
The IUPAC name of (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium (CID 6943194) is (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium.
What is the SMILES notation for (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium?
The canonical SMILES for (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium is COc1ccc(Br)cc1C[NH+]1CCC[C@H](C)C1.
What is the InChIKey of (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium?
The InChIKey is CSEIZIUAIKPHGU-NSHDSACASA-O. The full InChI is InChI=1S/C14H20BrNO/c1-11-4-3-7-16(9-11)10-12-8-13(15)5-6-14(12)17-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3/p+1/t11-/m0/s1.
What are the key properties of (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium?
(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium has a molecular weight of 299.23 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium is sourced from PubChem (CID 6943194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).