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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Related Compounds

[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium
CID 102513929
benzyl(butyl)azanium fluoride
CID 161148971
N,N-diphenylaniline;phenylmethanol
CID 174958363
3-[4-(N-methylanilino)phenyl]propan-1-ol
CID 95455161
4-[[4-(N-phenylanilino)phenyl]methyl]benzoic acid
CID 175081010
2-[4-[4-(2-hydroxyethyl)-N-[4-(2-hydroxyethyl)phenyl]anilino]phenyl]ethanol
CID 20580135
1-N,4-N-diphenyl-1-N,4-N-bis(4-propylphenyl)benzene-1,4-diamine
CID 157362668
4-ethyl-N-(4-fluorophenyl)-N-phenylaniline
CID 154721984
1-N,2-N-diphenyl-1-N,2-N-bis[4-(N-phenylanilino)phenyl]benzene-1,2-diamine
CID 24872736
2-[4-(N-(3-methylphenyl)anilino)phenyl]ethanol
CID 70214853
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242
[4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]methanol;[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]methanol
CID 159917038

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).