2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine

C40H50N4 — CID 160809863

IUPAC2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine
SMILESCC(C)c1cc(-n2cccc2)cc(C(C)C)c1N.[H]/N=C(/Cc1c(C(C)C)cc(-n2cccc2)cc1C(C)C)c1ccccc1
InChIInChI=1S/C24H28N2.C16H22N2/c1-17(2)21-14-20(26-12-8-9-13-26)15-22(18(3)4)23(21)16-24(25)19-10-6-5-7-11-19;1-11(2)14-9-13(18-7-5-6-8-18)10-15(12(3)4)16(14)17/h5-15,17-18,25H,16H2,1-4H3;5-12H,17H2,1-4H3/b25-24-;
InChIKeySEEFEYZLRXZRBM-BJFQDICYSA-N
MW586.87 g/mol
LogP10.64
Rot. Bonds9

About 2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine

2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine (PubChem CID 160809863) has the molecular formula C40H50N4 and a molecular weight of 586.87 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine.

Molecular Properties

Compound Name2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine
PubChem CID160809863
Molecular FormulaC40H50N4
Molecular Weight586.87 g/mol
Exact Mass586.40
IUPAC Name2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine
SMILESCC(C)c1cc(-n2cccc2)cc(C(C)C)c1N.[H]/N=C(/Cc1c(C(C)C)cc(-n2cccc2)cc1C(C)C)c1ccccc1
InChIInChI=1S/C24H28N2.C16H22N2/c1-17(2)21-14-20(26-12-8-9-13-26)15-22(18(3)4)23(21)16-24(25)19-10-6-5-7-11-19;1-11(2)14-9-13(18-7-5-6-8-18)10-15(12(3)4)16(14)17/h5-15,17-18,25H,16H2,1-4H3;5-12H,17H2,1-4H3/b25-24-;
InChIKeySEEFEYZLRXZRBM-BJFQDICYSA-N
XLogP10.64
TPSA59.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.87
LogP ≤ 510.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine
CID 160663340
2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline
CID 138683559
1-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]ethanone
CID 13297027
2-chloro-1-phenylethanimine
CID 13240605
1-(4-pyrrol-1-ylphenyl)ethanimine
CID 145051037
2-(2-imino-2-phenylethyl)benzoic acid
CID 91037866
(2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate
CID 87398903
(4-imino-4-phenylbutan-2-yl) formate
CID 174425924
2-[4-amino-3,5-di(propan-2-yl)phenyl]propane-1,3-diol
CID 151143886
3-methyl-1-phenylbutan-2-imine
CID 54004198
4-ethyl-2-phenyl-6-propan-2-ylaniline
CID 174291745
2-[[4-[[4-amino-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]iminomethyl]phenol
CID 135997115

Frequently Asked Questions

What is the IUPAC name of 2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine?
The IUPAC name of 2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine (CID 160809863) is 2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine.
What is the SMILES notation for 2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine?
The canonical SMILES for 2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine is CC(C)c1cc(-n2cccc2)cc(C(C)C)c1N.[H]/N=C(/Cc1c(C(C)C)cc(-n2cccc2)cc1C(C)C)c1ccccc1.
What is the InChIKey of 2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine?
The InChIKey is SEEFEYZLRXZRBM-BJFQDICYSA-N. The full InChI is InChI=1S/C24H28N2.C16H22N2/c1-17(2)21-14-20(26-12-8-9-13-26)15-22(18(3)4)23(21)16-24(25)19-10-6-5-7-11-19;1-11(2)14-9-13(18-7-5-6-8-18)10-15(12(3)4)16(14)17/h5-15,17-18,25H,16H2,1-4H3;5-12H,17H2,1-4H3/b25-24-;.
What are the key properties of 2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine?
2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine has a molecular weight of 586.87 g/mol, XLogP of 10.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)-4-pyrrol-1-ylaniline;2-[2,6-di(propan-2-yl)-4-pyrrol-1-ylphenyl]-1-phenylethanimine is sourced from PubChem (CID 160809863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).