3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium

C22H25N2O+ — CID 9263274

IUPAC3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium
SMILESOCCC[NH2+]Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H24N2O/c25-17-7-16-23-18-19-12-14-22(15-13-19)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-15,23,25H,7,16-18H2/p+1
InChIKeyXDBUTLHMCHHUGS-UHFFFAOYSA-O
MW333.46 g/mol
LogP3.60
Rot. Bonds8

About 3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium

3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium (PubChem CID 9263274) has the molecular formula C22H25N2O+ and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium.

Molecular Properties

Compound Name3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium
PubChem CID9263274
Molecular FormulaC22H25N2O+
Molecular Weight333.46 g/mol
Exact Mass333.20
IUPAC Name3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium
SMILESOCCC[NH2+]Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H24N2O/c25-17-7-16-23-18-19-12-14-22(15-13-19)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-15,23,25H,7,16-18H2/p+1
InChIKeyXDBUTLHMCHHUGS-UHFFFAOYSA-O
XLogP3.60
TPSA40.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium?
The IUPAC name of 3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium (CID 9263274) is 3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium.
What is the SMILES notation for 3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium?
The canonical SMILES for 3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium is OCCC[NH2+]Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium?
The InChIKey is XDBUTLHMCHHUGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N2O/c25-17-7-16-23-18-19-12-14-22(15-13-19)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-15,23,25H,7,16-18H2/p+1.
What are the key properties of 3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium?
3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium has a molecular weight of 333.46 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl-[[4-(N-phenylanilino)phenyl]methyl]azanium is sourced from PubChem (CID 9263274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).