(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol

C15H24NO2+ — CID 2086460

IUPAC(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
SMILESCC1CC[NH+](C[C@@H](O)COc2ccccc2)CC1
InChIInChI=1S/C15H23NO2/c1-13-7-9-16(10-8-13)11-14(17)12-18-15-5-3-2-4-6-15/h2-6,13-14,17H,7-12H2,1H3/p+1/t14-/m1/s1
InChIKeyNQPBQUNHSUCGLK-CQSZACIVSA-O
MW250.36 g/mol
LogP0.74
Rot. Bonds5

About (2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol

(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol (PubChem CID 2086460) has the molecular formula C15H24NO2+ and a molecular weight of 250.36 g/mol. Its IUPAC name is (2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
PubChem CID2086460
Molecular FormulaC15H24NO2+
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
SMILESCC1CC[NH+](C[C@@H](O)COc2ccccc2)CC1
InChIInChI=1S/C15H23NO2/c1-13-7-9-16(10-8-13)11-14(17)12-18-15-5-3-2-4-6-15/h2-6,13-14,17H,7-12H2,1H3/p+1/t14-/m1/s1
InChIKeyNQPBQUNHSUCGLK-CQSZACIVSA-O
XLogP0.74
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7165638
N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide
CID 7166476
methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate
CID 7165734
1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
CID 110176964
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7314452
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
(2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178968
(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 6948220
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545
(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7112419

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol?
The IUPAC name of (2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol (CID 2086460) is (2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for (2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for (2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol is CC1CC[NH+](C[C@@H](O)COc2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol?
The InChIKey is NQPBQUNHSUCGLK-CQSZACIVSA-O. The full InChI is InChI=1S/C15H23NO2/c1-13-7-9-16(10-8-13)11-14(17)12-18-15-5-3-2-4-6-15/h2-6,13-14,17H,7-12H2,1H3/p+1/t14-/m1/s1.
What are the key properties of (2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol?
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol has a molecular weight of 250.36 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 2086460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).