[3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium

C18H23Cl2N2O+ — CID 3064860

IUPAC[3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium
SMILESC[N+](C)(Cc1ccccc1Cl)CC(O)CNc1ccccc1Cl
InChIInChI=1S/C18H23Cl2N2O/c1-22(2,12-14-7-3-4-8-16(14)19)13-15(23)11-21-18-10-6-5-9-17(18)20/h3-10,15,21,23H,11-13H2,1-2H3/q+1
InChIKeyOONHIVVWTCZCMJ-UHFFFAOYSA-N
MW354.30 g/mol
LogP4.04
Rot. Bonds7

About [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium

[3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium (PubChem CID 3064860) has the molecular formula C18H23Cl2N2O+ and a molecular weight of 354.30 g/mol. Its IUPAC name is [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium.

Molecular Properties

Compound Name[3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium
PubChem CID3064860
Molecular FormulaC18H23Cl2N2O+
Molecular Weight354.30 g/mol
Exact Mass353.12
IUPAC Name[3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium
SMILESC[N+](C)(Cc1ccccc1Cl)CC(O)CNc1ccccc1Cl
InChIInChI=1S/C18H23Cl2N2O/c1-22(2,12-14-7-3-4-8-16(14)19)13-15(23)11-21-18-10-6-5-9-17(18)20/h3-10,15,21,23H,11-13H2,1-2H3/q+1
InChIKeyOONHIVVWTCZCMJ-UHFFFAOYSA-N
XLogP4.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroanilino)-3-fluoropropan-2-ol
CID 130859302
1-(2-chloroanilino)-3-methoxypropan-2-ol
CID 63929228
2-chloro-N-(2-ethylbutyl)aniline
CID 29278221
1-[(2-chlorophenyl)methoxy]-3-(2-fluoroanilino)propan-2-ol
CID 60896667
1-(2-chloroanilino)-3-morpholin-4-ylpropan-2-ol
CID 60898557
2-amino-3-(2-chloroanilino)propan-1-ol
CID 67271786
3-(2-chloroanilino)-2-methylpropanethioamide
CID 82081467
2-(2-chloroanilino)-1-(3-methylphenyl)ethanol
CID 82044958
(2S)-3-(2,3-dichloroanilino)propane-1,2-diol
CID 61143030
4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile
CID 60720665
1-chloro-3-[2-(2-hydroxyethyl)anilino]propan-2-ol
CID 168636319
1-(2-chlorophenoxy)-3-(2-methoxyanilino)propan-2-ol
CID 60898981

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium?
The IUPAC name of [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium (CID 3064860) is [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium.
What is the SMILES notation for [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium?
The canonical SMILES for [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium is C[N+](C)(Cc1ccccc1Cl)CC(O)CNc1ccccc1Cl.
What is the InChIKey of [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium?
The InChIKey is OONHIVVWTCZCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N2O/c1-22(2,12-14-7-3-4-8-16(14)19)13-15(23)11-21-18-10-6-5-9-17(18)20/h3-10,15,21,23H,11-13H2,1-2H3/q+1.
What are the key properties of [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium?
[3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium has a molecular weight of 354.30 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium is sourced from PubChem (CID 3064860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).