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

C20H29N2O+ — CID 800954

IUPAC[(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium
SMILESCC(C)[N+](C)(C)C[C@@H](O)CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H29N2O/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/q+1/t20-/m0/s1
InChIKeyWINYVYONELSCST-FQEVSTJZSA-N
MW313.46 g/mol
LogP3.67
Rot. Bonds7

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

[(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium (PubChem CID 800954) has the molecular formula C20H29N2O+ and a molecular weight of 313.46 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium
PubChem CID800954
Molecular FormulaC20H29N2O+
Molecular Weight313.46 g/mol
Exact Mass313.23
IUPAC Name[(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium
SMILESCC(C)[N+](C)(C)C[C@@H](O)CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H29N2O/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/q+1/t20-/m0/s1
InChIKeyWINYVYONELSCST-FQEVSTJZSA-N
XLogP3.67
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
1-Propanaminium, 3-(diphenylamino)-2-hydroxy-N,N-dimethyl-N-(1-methylethyl)-, iodide, (+-)-
CID 3064865
2-Propanol, 1-diphenylamino-
CID 98335

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium?
The IUPAC name of [(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium (CID 800954) is [(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium?
The canonical SMILES for [(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium is CC(C)[N+](C)(C)C[C@@H](O)CN(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium?
The InChIKey is WINYVYONELSCST-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29N2O/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/q+1/t20-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium?
[(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium has a molecular weight of 313.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium is sourced from PubChem (CID 800954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).