[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium

C12H19ClNO2+ — CID 4751881

IUPAC[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2/c1-9(2)14-7-11(15)8-16-12-5-3-10(13)4-6-12/h3-6,9,11,14-15H,7-8H2,1-2H3/p+1
InChIKeyJHNLCWKHEYGEHY-UHFFFAOYSA-O
MW244.74 g/mol
LogP1.05
Rot. Bonds6

About [3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium

[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium (PubChem CID 4751881) has the molecular formula C12H19ClNO2+ and a molecular weight of 244.74 g/mol. Its IUPAC name is [3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
PubChem CID4751881
Molecular FormulaC12H19ClNO2+
Molecular Weight244.74 g/mol
Exact Mass244.11
IUPAC Name[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2/c1-9(2)14-7-11(15)8-16-12-5-3-10(13)4-6-12/h3-6,9,11,14-15H,7-8H2,1-2H3/p+1
InChIKeyJHNLCWKHEYGEHY-UHFFFAOYSA-O
XLogP1.05
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylazanium
CID 6922817
[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6940656
[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 7721871
[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium
CID 36688099
(2S)-1-amino-3-(4-chlorophenoxy)propan-2-ol
CID 2049238
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 86308160
(2R)-1-(4-chlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 39359453
(4-chlorophenyl)methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 2077749
[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-cyclopentylazanium
CID 7473337
[(2R)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 36688098
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 24849134
1-[4-[3-(4-chlorophenoxy)-2-hydroxypropoxy]phenyl]ethanone
CID 11255678

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
The IUPAC name of [3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium (CID 4751881) is [3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium.
What is the SMILES notation for [3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
The canonical SMILES for [3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium is CC(C)[NH2+]CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
The InChIKey is JHNLCWKHEYGEHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18ClNO2/c1-9(2)14-7-11(15)8-16-12-5-3-10(13)4-6-12/h3-6,9,11,14-15H,7-8H2,1-2H3/p+1.
What are the key properties of [3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium?
[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium has a molecular weight of 244.74 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium is sourced from PubChem (CID 4751881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).