[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

C21H27ClNO2+ — CID 7907512

IUPAC[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESC[C@H](OC[C@@H](O)C[NH2+][C@@H]1CCCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClNO2/c1-15(16-9-11-18(22)12-10-16)25-14-19(24)13-23-21-8-4-6-17-5-2-3-7-20(17)21/h2-3,5,7,9-12,15,19,21,23-24H,4,6,8,13-14H2,1H3/p+1/t15-,19-,21+/m0/s1
InChIKeyXDXIMXNNGKDPIQ-PAXLWEDBSA-O
MW360.91 g/mol
LogP3.42
Rot. Bonds7

About [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (PubChem CID 7907512) has the molecular formula C21H27ClNO2+ and a molecular weight of 360.91 g/mol. Its IUPAC name is [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.

Molecular Properties

Compound Name[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
PubChem CID7907512
Molecular FormulaC21H27ClNO2+
Molecular Weight360.91 g/mol
Exact Mass360.17
IUPAC Name[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESC[C@H](OC[C@@H](O)C[NH2+][C@@H]1CCCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClNO2/c1-15(16-9-11-18(22)12-10-16)25-14-19(24)13-23-21-8-4-6-17-5-2-3-7-20(17)21/h2-3,5,7,9-12,15,19,21,23-24H,4,6,8,13-14H2,1H3/p+1/t15-,19-,21+/m0/s1
InChIKeyXDXIMXNNGKDPIQ-PAXLWEDBSA-O
XLogP3.42
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2520480
[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium
CID 11920484
[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7830778
1-[3-[1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperidin-3-ol
CID 4801613
(2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 7872753
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 110891581
(2,4-dichlorophenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7320166
(2R)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 26917919
[(1S)-1-(1-adamantyl)propyl]-[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium
CID 7875060
[(1S)-1-(1-adamantyl)propyl]-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]azanium
CID 7875054
1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene
CID 114773096
[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-cyclopentylazanium
CID 7473337

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The IUPAC name of [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (CID 7907512) is [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.
What is the SMILES notation for [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The canonical SMILES for [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is C[C@H](OC[C@@H](O)C[NH2+][C@@H]1CCCc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The InChIKey is XDXIMXNNGKDPIQ-PAXLWEDBSA-O. The full InChI is InChI=1S/C21H26ClNO2/c1-15(16-9-11-18(22)12-10-16)25-14-19(24)13-23-21-8-4-6-17-5-2-3-7-20(17)21/h2-3,5,7,9-12,15,19,21,23-24H,4,6,8,13-14H2,1H3/p+1/t15-,19-,21+/m0/s1.
What are the key properties of [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium has a molecular weight of 360.91 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is sourced from PubChem (CID 7907512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).