bis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate

C36H48N2O — CID 174678037

IUPACbis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate
SMILESCC(C)c1cc(N)cc(C(C)C)c1-c1ccccc1.CC(C)c1cc(N)cc(C(C)C)c1-c1ccccc1.O
InChIInChI=1S/2C18H23N.H2O/c2*1-12(2)16-10-15(19)11-17(13(3)4)18(16)14-8-6-5-7-9-14;/h2*5-13H,19H2,1-4H3;1H2
InChIKeyWRYHDJNWCADIRT-UHFFFAOYSA-N
MW524.79 g/mol
LogP9.54
Rot. Bonds6

About bis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate

bis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate (PubChem CID 174678037) has the molecular formula C36H48N2O and a molecular weight of 524.79 g/mol. Its IUPAC name is bis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate.

Molecular Properties

Compound Namebis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate
PubChem CID174678037
Molecular FormulaC36H48N2O
Molecular Weight524.79 g/mol
Exact Mass524.38
IUPAC Namebis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate
SMILESCC(C)c1cc(N)cc(C(C)C)c1-c1ccccc1.CC(C)c1cc(N)cc(C(C)C)c1-c1ccccc1.O
InChIInChI=1S/2C18H23N.H2O/c2*1-12(2)16-10-15(19)11-17(13(3)4)18(16)14-8-6-5-7-9-14;/h2*5-13H,19H2,1-4H3;1H2
InChIKeyWRYHDJNWCADIRT-UHFFFAOYSA-N
XLogP9.54
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 151062491
2,4-diphenyl-1,3,5-tri(propan-2-yl)benzene
CID 158905708
8-methyl-1-phenyl-2-propan-2-ylazulene
CID 141167204
2-methyl-5-phenyl-1,3-di(propan-2-yl)benzene
CID 140720985
2-(4-benzhydrylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 173006325
3,4,5-triphenylaniline
CID 123249258
4-[[4-amino-2,6-di(propan-2-yl)phenyl]methyl]-3,5-di(propan-2-yl)aniline
CID 3086039
2-methyl-3-phenyl-1,4-di(propan-2-yl)benzene
CID 154591625
2-phenyl-5-propan-2-ylbenzene-1,4-diamine
CID 174528038
1,3,5-triphenyl-2,4,6-tri(propan-2-yl)benzene
CID 175984465
1,2-diphenyl-3-propan-2-ylbenzene
CID 20568657
2-phenyl-3-propan-2-ylphenol
CID 54177325

Frequently Asked Questions

What is the IUPAC name of bis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate?
The IUPAC name of bis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate (CID 174678037) is bis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate.
What is the SMILES notation for bis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate?
The canonical SMILES for bis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate is CC(C)c1cc(N)cc(C(C)C)c1-c1ccccc1.CC(C)c1cc(N)cc(C(C)C)c1-c1ccccc1.O.
What is the InChIKey of bis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate?
The InChIKey is WRYHDJNWCADIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H23N.H2O/c2*1-12(2)16-10-15(19)11-17(13(3)4)18(16)14-8-6-5-7-9-14;/h2*5-13H,19H2,1-4H3;1H2.
What are the key properties of bis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate?
bis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate has a molecular weight of 524.79 g/mol, XLogP of 9.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate is sourced from PubChem (CID 174678037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).