[2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide

C20H29IN2O — CID 3064865

IUPAC[2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide
SMILESCC(C)[N+](C)(C)CC(O)CN(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C20H29N2O.HI/c1-17(2)22(3,4)16-20(23)15-21(18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,17,20,23H,15-16H2,1-4H3;1H/q+1;/p-1
InChIKeyUOXQHIMSSMLDDW-UHFFFAOYSA-M
MW440.37 g/mol
LogP0.67
Rot. Bonds7

About [2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide

[2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide (PubChem CID 3064865) has the molecular formula C20H29IN2O and a molecular weight of 440.37 g/mol. Its IUPAC name is [2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide.

Molecular Properties

Compound Name[2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide
PubChem CID3064865
Molecular FormulaC20H29IN2O
Molecular Weight440.37 g/mol
Exact Mass440.13
IUPAC Name[2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide
SMILESCC(C)[N+](C)(C)CC(O)CN(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C20H29N2O.HI/c1-17(2)22(3,4)16-20(23)15-21(18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,17,20,23H,15-16H2,1-4H3;1H/q+1;/p-1
InChIKeyUOXQHIMSSMLDDW-UHFFFAOYSA-M
XLogP0.67
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Phenyl diethanolamine
CID 8416
2-(N-ethylanilino)ethanol
CID 62338
Disperse Black 9
CID 88669
2-(N-Methylanilino)ethanol
CID 62340
Propanenitrile, 3-[(2-hydroxyethyl)phenylamino]-
CID 113349
2-Propanol, 1,1'-(phenylimino)bis-
CID 76498
3-(Diphenylamino)propane-1,2-diol
CID 2836165
Hydroxypropyl bis(N-hydroxyethyl-p-phenylenediamine) hydrochloride
CID 21932462
2-(4-Amino-N-ethylanilino)ethanol
CID 66713
1-Piperazineethanol, 4-phenyl-
CID 96699
2-Propanol, 1-diphenylamino-
CID 98335
2-(Diphenylamino)ethanol
CID 80586

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide?
The IUPAC name of [2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide (CID 3064865) is [2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide.
What is the SMILES notation for [2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide?
The canonical SMILES for [2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide is CC(C)[N+](C)(C)CC(O)CN(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of [2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide?
The InChIKey is UOXQHIMSSMLDDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29N2O.HI/c1-17(2)22(3,4)16-20(23)15-21(18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,17,20,23H,15-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide?
[2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide has a molecular weight of 440.37 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium iodide is sourced from PubChem (CID 3064865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).