[(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium

C18H22Cl2NO2+ — CID 138319054

IUPAC[(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium
SMILESC[C@@]([NH3+])(CO)CCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H21Cl2NO2/c1-18(21,12-22)9-8-13-2-5-15(6-3-13)23-11-14-4-7-16(19)17(20)10-14/h2-7,10,22H,8-9,11-12,21H2,1H3/p+1/t18-/m0/s1
InChIKeyZQQHXJCIFGMUPY-SFHVURJKSA-O
MW355.29 g/mol
LogP3.50
Rot. Bonds7

About [(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium

[(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium (PubChem CID 138319054) has the molecular formula C18H22Cl2NO2+ and a molecular weight of 355.29 g/mol. Its IUPAC name is [(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium
PubChem CID138319054
Molecular FormulaC18H22Cl2NO2+
Molecular Weight355.29 g/mol
Exact Mass354.10
IUPAC Name[(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium
SMILESC[C@@]([NH3+])(CO)CCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H21Cl2NO2/c1-18(21,12-22)9-8-13-2-5-15(6-3-13)23-11-14-4-7-16(19)17(20)10-14/h2-7,10,22H,8-9,11-12,21H2,1H3/p+1/t18-/m0/s1
InChIKeyZQQHXJCIFGMUPY-SFHVURJKSA-O
XLogP3.50
TPSA57.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-methylbutan-1-ol
CID 134817265
4-[[4-(2-bromoethyl)phenoxy]methyl]-1,2-dichlorobenzene
CID 174759962
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
1,2-dichloro-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280207
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propan-2-one
CID 115495361
[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 22687493
methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate
CID 66719351
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
CID 122714734
2-[2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]ethyl-methylamino]acetic acid
CID 138600610
4-[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propyl]piperidine
CID 147775404
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131847801

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium?
The IUPAC name of [(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium (CID 138319054) is [(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium.
What is the SMILES notation for [(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium?
The canonical SMILES for [(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium is C[C@@]([NH3+])(CO)CCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium?
The InChIKey is ZQQHXJCIFGMUPY-SFHVURJKSA-O. The full InChI is InChI=1S/C18H21Cl2NO2/c1-18(21,12-22)9-8-13-2-5-15(6-3-13)23-11-14-4-7-16(19)17(20)10-14/h2-7,10,22H,8-9,11-12,21H2,1H3/p+1/t18-/m0/s1.
What are the key properties of [(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium?
[(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium has a molecular weight of 355.29 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium is sourced from PubChem (CID 138319054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).