(2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol

C18H29ClN2O2 — CID 7872753

IUPAC(2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
SMILESC[C@H](OC[C@@H](O)CN(C)C1CCN(C)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H29ClN2O2/c1-14(15-4-6-16(19)7-5-15)23-13-18(22)12-21(3)17-8-10-20(2)11-9-17/h4-7,14,17-18,22H,8-13H2,1-3H3/t14-,18-/m0/s1
InChIKeyPGDSCOPMXOEXPR-KSSFIOAISA-N
MW340.90 g/mol
LogP2.80
Rot. Bonds7

About (2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol

(2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol (PubChem CID 7872753) has the molecular formula C18H29ClN2O2 and a molecular weight of 340.90 g/mol. Its IUPAC name is (2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
PubChem CID7872753
Molecular FormulaC18H29ClN2O2
Molecular Weight340.90 g/mol
Exact Mass340.19
IUPAC Name(2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
SMILESC[C@H](OC[C@@H](O)CN(C)C1CCN(C)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H29ClN2O2/c1-14(15-4-6-16(19)7-5-15)23-13-18(22)12-21(3)17-8-10-20(2)11-9-17/h4-7,14,17-18,22H,8-13H2,1-3H3/t14-,18-/m0/s1
InChIKeyPGDSCOPMXOEXPR-KSSFIOAISA-N
XLogP2.80
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol with MolForge

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Related Compounds

1-[bis(4-fluorophenyl)methoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 4876054
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 110891581
2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol
CID 7872369
1-(4-fluorophenoxy)-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 4300673
1-[3-[1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperidin-3-ol
CID 4801613
(2R)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 26917919
1-[(1-methylpiperidin-4-yl)amino]-3-(1-phenylethoxy)propan-2-ol
CID 60910129
1-[cyclobutyl(methyl)amino]-3-propan-2-yloxypropan-2-ol
CID 111488970
1-[1-(4-chlorophenyl)ethoxy]-3-(2-methylmorpholin-4-yl)propan-2-ol
CID 110882740
(2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol
CID 7859092
[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7907512
[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium
CID 11920484

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol?
The IUPAC name of (2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol (CID 7872753) is (2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol is C[C@H](OC[C@@H](O)CN(C)C1CCN(C)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol?
The InChIKey is PGDSCOPMXOEXPR-KSSFIOAISA-N. The full InChI is InChI=1S/C18H29ClN2O2/c1-14(15-4-6-16(19)7-5-15)23-13-18(22)12-21(3)17-8-10-20(2)11-9-17/h4-7,14,17-18,22H,8-13H2,1-3H3/t14-,18-/m0/s1.
What are the key properties of (2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol?
(2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol has a molecular weight of 340.90 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 7872753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).