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

C15H23BrNO2+ — CID 7165638

IUPAC(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
SMILESCC1CC[NH+](C[C@@H](O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H22BrNO2/c1-12-6-8-17(9-7-12)10-14(18)11-19-15-4-2-13(16)3-5-15/h2-5,12,14,18H,6-11H2,1H3/p+1/t14-/m1/s1
InChIKeyKLYRCBSDCDYZGV-CQSZACIVSA-O
MW329.26 g/mol
LogP1.50
Rot. Bonds5

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

(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol (PubChem CID 7165638) has the molecular formula C15H23BrNO2+ and a molecular weight of 329.26 g/mol. Its IUPAC name is (2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
PubChem CID7165638
Molecular FormulaC15H23BrNO2+
Molecular Weight329.26 g/mol
Exact Mass328.09
IUPAC Name(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
SMILESCC1CC[NH+](C[C@@H](O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H22BrNO2/c1-12-6-8-17(9-7-12)10-14(18)11-19-15-4-2-13(16)3-5-15/h2-5,12,14,18H,6-11H2,1H3/p+1/t14-/m1/s1
InChIKeyKLYRCBSDCDYZGV-CQSZACIVSA-O
XLogP1.50
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 51.50
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-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
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
(2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178968
(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7112419
(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 6948220
(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propoxy]phenoxy]-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7232193
(2S)-1-(4-bromophenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 7396185
(2R)-1-(4-bromophenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42559881
(2S)-1-(4-bromophenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 1308324
1-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxamide
CID 6926827

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol (CID 7165638) is (2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol is CC1CC[NH+](C[C@@H](O)COc2ccc(Br)cc2)CC1.
What is the InChIKey of (2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol?
The InChIKey is KLYRCBSDCDYZGV-CQSZACIVSA-O. The full InChI is InChI=1S/C15H22BrNO2/c1-12-6-8-17(9-7-12)10-14(18)11-19-15-4-2-13(16)3-5-15/h2-5,12,14,18H,6-11H2,1H3/p+1/t14-/m1/s1.
What are the key properties of (2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol?
(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol has a molecular weight of 329.26 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 7165638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).