[(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol

C14H22NO+ — CID 6937809

IUPAC[(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol
SMILESCc1ccccc1C[NH+]1CCC[C@H](CO)C1
InChIInChI=1S/C14H21NO/c1-12-5-2-3-7-14(12)10-15-8-4-6-13(9-15)11-16/h2-3,5,7,13,16H,4,6,8-11H2,1H3/p+1/t13-/m0/s1
InChIKeyGFKOAMVWDPCANK-ZDUSSCGKSA-O
MW220.34 g/mol
LogP0.78
Rot. Bonds3

About [(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol

[(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol (PubChem CID 6937809) has the molecular formula C14H22NO+ and a molecular weight of 220.34 g/mol. Its IUPAC name is [(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol
PubChem CID6937809
Molecular FormulaC14H22NO+
Molecular Weight220.34 g/mol
Exact Mass220.17
IUPAC Name[(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol
SMILESCc1ccccc1C[NH+]1CCC[C@H](CO)C1
InChIInChI=1S/C14H21NO/c1-12-5-2-3-7-14(12)10-15-8-4-6-13(9-15)11-16/h2-3,5,7,13,16H,4,6,8-11H2,1H3/p+1/t13-/m0/s1
InChIKeyGFKOAMVWDPCANK-ZDUSSCGKSA-O
XLogP0.78
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]methanol
CID 2223740
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 7410070
[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol
CID 7047277
1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6937365
4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8547498
1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 7109025
4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
CID 5175463
4-[(2-methylphenyl)methyl]morpholin-4-ium
CID 7445084
(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-ol
CID 6939510
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
(2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9257102

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol?
The IUPAC name of [(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol (CID 6937809) is [(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol?
The canonical SMILES for [(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol is Cc1ccccc1C[NH+]1CCC[C@H](CO)C1.
What is the InChIKey of [(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol?
The InChIKey is GFKOAMVWDPCANK-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H21NO/c1-12-5-2-3-7-14(12)10-15-8-4-6-13(9-15)11-16/h2-3,5,7,13,16H,4,6,8-11H2,1H3/p+1/t13-/m0/s1.
What are the key properties of [(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol?
[(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol has a molecular weight of 220.34 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol is sourced from PubChem (CID 6937809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).