lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate

C18H18Cl2LiNO3 — CID 101120665

IUPAClithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate
SMILESCN(CC[C@H](Oc1ccc(Cl)c(Cl)c1)c1ccccc1)CC(=O)[O-].[Li+]
InChIInChI=1S/C18H19Cl2NO3.Li/c1-21(12-18(22)23)10-9-17(13-5-3-2-4-6-13)24-14-7-8-15(19)16(20)11-14;/h2-8,11,17H,9-10,12H2,1H3,(H,22,23);/q;+1/p-1/t17-;/m0./s1
InChIKeyMVYWOTWVDOEODY-LMOVPXPDSA-M
MW374.19 g/mol
LogP0.19
Rot. Bonds8

About lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate

lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate (PubChem CID 101120665) has the molecular formula C18H18Cl2LiNO3 and a molecular weight of 374.19 g/mol. Its IUPAC name is lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate.

Molecular Properties

Compound Namelithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate
PubChem CID101120665
Molecular FormulaC18H18Cl2LiNO3
Molecular Weight374.19 g/mol
Exact Mass373.08
IUPAC Namelithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate
SMILESCN(CC[C@H](Oc1ccc(Cl)c(Cl)c1)c1ccccc1)CC(=O)[O-].[Li+]
InChIInChI=1S/C18H19Cl2NO3.Li/c1-21(12-18(22)23)10-9-17(13-5-3-2-4-6-13)24-14-7-8-15(19)16(20)11-14;/h2-8,11,17H,9-10,12H2,1H3,(H,22,23);/q;+1/p-1/t17-;/m0./s1
InChIKeyMVYWOTWVDOEODY-LMOVPXPDSA-M
XLogP0.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[methyl-(3-naphthalen-2-yloxy-3-phenylpropyl)amino]acetate
CID 21019935
2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid
CID 21301133
ethyl 2-[methyl-[3-phenyl-3-(4-phenylphenoxy)propyl]amino]acetate
CID 22225835
2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetic acid
CID 22679172
2-[[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-methylamino]acetic acid
CID 101120687
N-benzyl-3-(3,4-dihydro-2H-chromen-6-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 12918943
2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid
CID 18677910
2-[[3-(4-fluorophenyl)-3-(4-methyl-3-phenoxyphenoxy)propyl]-methylamino]acetic acid
CID 22679241
N-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine
CID 63498262
2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid
CID 22679162
phenyl N-[3-(4-methoxyphenoxy)-3-phenylpropyl]-N-methylcarbamate
CID 69379640
N-(3,4-dichlorophenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 9198212

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate?
The IUPAC name of lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate (CID 101120665) is lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate.
What is the SMILES notation for lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate?
The canonical SMILES for lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate is CN(CC[C@H](Oc1ccc(Cl)c(Cl)c1)c1ccccc1)CC(=O)[O-].[Li+].
What is the InChIKey of lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate?
The InChIKey is MVYWOTWVDOEODY-LMOVPXPDSA-M. The full InChI is InChI=1S/C18H19Cl2NO3.Li/c1-21(12-18(22)23)10-9-17(13-5-3-2-4-6-13)24-14-7-8-15(19)16(20)11-14;/h2-8,11,17H,9-10,12H2,1H3,(H,22,23);/q;+1/p-1/t17-;/m0./s1.
What are the key properties of lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate?
lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate has a molecular weight of 374.19 g/mol, XLogP of 0.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate is sourced from PubChem (CID 101120665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).