2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium

C21H39ClN2O2+2 — CID 2086224

IUPAC2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium
SMILESCc1cc(OC[C@@H](O)C[NH2+]CC[NH+](C(C)C)C(C)C)c(C(C)C)cc1Cl
InChIInChI=1S/C21H37ClN2O2/c1-14(2)19-11-20(22)17(7)10-21(19)26-13-18(25)12-23-8-9-24(15(3)4)16(5)6/h10-11,14-16,18,23,25H,8-9,12-13H2,1-7H3/p+2/t18-/m0/s1
InChIKeyPVNHDIUSSNGKJM-SFHVURJKSA-P
MW387.01 g/mol
LogP1.78
Rot. Bonds11

About 2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium

2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium (PubChem CID 2086224) has the molecular formula C21H39ClN2O2+2 and a molecular weight of 387.01 g/mol. Its IUPAC name is 2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium
PubChem CID2086224
Molecular FormulaC21H39ClN2O2+2
Molecular Weight387.01 g/mol
Exact Mass386.27
IUPAC Name2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium
SMILESCc1cc(OC[C@@H](O)C[NH2+]CC[NH+](C(C)C)C(C)C)c(C(C)C)cc1Cl
InChIInChI=1S/C21H37ClN2O2/c1-14(2)19-11-20(22)17(7)10-21(19)26-13-18(25)12-23-8-9-24(15(3)4)16(5)6/h10-11,14-16,18,23,25H,8-9,12-13H2,1-7H3/p+2/t18-/m0/s1
InChIKeyPVNHDIUSSNGKJM-SFHVURJKSA-P
XLogP1.78
TPSA50.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.01
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-(2-methylbutan-2-ylamino)propan-2-ol
CID 47007175
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine
CID 62584526
2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine
CID 158736954
1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene
CID 154267384
2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 46613459
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]propan-1-amine
CID 63517061
1-(5-chloro-2-methoxy-4-methylphenyl)ethanol
CID 82265131
1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol
CID 3947171
[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium
CID 2086214
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 63516251
1-amino-4-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-ol
CID 83937557
[4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 39951225

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium?
The IUPAC name of 2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium (CID 2086224) is 2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium.
What is the SMILES notation for 2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium?
The canonical SMILES for 2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium is Cc1cc(OC[C@@H](O)C[NH2+]CC[NH+](C(C)C)C(C)C)c(C(C)C)cc1Cl.
What is the InChIKey of 2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium?
The InChIKey is PVNHDIUSSNGKJM-SFHVURJKSA-P. The full InChI is InChI=1S/C21H37ClN2O2/c1-14(2)19-11-20(22)17(7)10-21(19)26-13-18(25)12-23-8-9-24(15(3)4)16(5)6/h10-11,14-16,18,23,25H,8-9,12-13H2,1-7H3/p+2/t18-/m0/s1.
What are the key properties of 2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium?
2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium has a molecular weight of 387.01 g/mol, XLogP of 1.78, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]azaniumyl]ethyl-di(propan-2-yl)azanium is sourced from PubChem (CID 2086224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).