(2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol

C17H27NO2 — CID 11869840

IUPAC(2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN2CCCC[C@@H]2C)cc1C
InChIInChI=1S/C17H27NO2/c1-13-7-8-17(10-14(13)2)20-12-16(19)11-18-9-5-4-6-15(18)3/h7-8,10,15-16,19H,4-6,9,11-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyCGXFLSFZVZZFFI-HOTGVXAUSA-N
MW277.41 g/mol
LogP2.92
Rot. Bonds5

About (2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol

(2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol (PubChem CID 11869840) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
PubChem CID11869840
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN2CCCC[C@@H]2C)cc1C
InChIInChI=1S/C17H27NO2/c1-13-7-8-17(10-14(13)2)20-12-16(19)11-18-9-5-4-6-15(18)3/h7-8,10,15-16,19H,4-6,9,11-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyCGXFLSFZVZZFFI-HOTGVXAUSA-N
XLogP2.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-bromophenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 1308324
1-(2,3-dihydro-1H-inden-5-yloxy)-3-(2-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 16798587
(2S)-1-[(2R)-2-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 51423161
(2S)-1-[(2S)-2-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 51423190
1-(4-ethylphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol
CID 3395732
1-(2-methylpiperidin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 574512
1-(3-methoxyphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 2770246
4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
CID 92983492
1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965
1-(2-methylpyrrolidin-1-yl)-3-phenoxypropan-2-ol
CID 3125455
2-[4-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]acetonitrile
CID 100836371
(2S)-1-(4-chloro-2-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 11869844

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol (CID 11869840) is (2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol is Cc1ccc(OC[C@@H](O)CN2CCCC[C@@H]2C)cc1C.
What is the InChIKey of (2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol?
The InChIKey is CGXFLSFZVZZFFI-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13-7-8-17(10-14(13)2)20-12-16(19)11-18-9-5-4-6-15(18)3/h7-8,10,15-16,19H,4-6,9,11-12H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol?
(2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol has a molecular weight of 277.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 11869840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).