3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine

C82H85ClN4O2 — CID 165009426

IUPAC3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine
SMILESCc1cc(Cl)cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c1.Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(N(c2ccccc2)c2coc3ccccc23)c1.c1ccc(Nc2coc3ccccc23)cc1
InChIInChI=1S/C41H42N2O.C27H32ClN.C14H11NO/c1-29-25-35(27-36(26-29)43(32-13-9-8-10-14-32)38-28-44-39-16-12-11-15-37(38)39)42(33-21-17-30(18-22-33)40(2,3)4)34-23-19-31(20-24-34)41(5,6)7;1-19-16-22(28)18-25(17-19)29(23-12-8-20(9-13-23)26(2,3)4)24-14-10-21(11-15-24)27(5,6)7;1-2-6-11(7-3-1)15-13-10-16-14-9-5-4-8-12(13)14/h8-28H,1-7H3;8-18H,1-7H3;1-10,15H
InChIKeyJLTTVLYSUQNHIC-UHFFFAOYSA-N
MW1194.06 g/mol
LogP25.17
Rot. Bonds11

About 3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine

3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine (PubChem CID 165009426) has the molecular formula C82H85ClN4O2 and a molecular weight of 1194.06 g/mol. Its IUPAC name is 3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine.

Molecular Properties

Compound Name3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine
PubChem CID165009426
Molecular FormulaC82H85ClN4O2
Molecular Weight1194.06 g/mol
Exact Mass1192.64
IUPAC Name3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine
SMILESCc1cc(Cl)cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c1.Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(N(c2ccccc2)c2coc3ccccc23)c1.c1ccc(Nc2coc3ccccc23)cc1
InChIInChI=1S/C41H42N2O.C27H32ClN.C14H11NO/c1-29-25-35(27-36(26-29)43(32-13-9-8-10-14-32)38-28-44-39-16-12-11-15-37(38)39)42(33-21-17-30(18-22-33)40(2,3)4)34-23-19-31(20-24-34)41(5,6)7;1-19-16-22(28)18-25(17-19)29(23-12-8-20(9-13-23)26(2,3)4)24-14-10-21(11-15-24)27(5,6)7;1-2-6-11(7-3-1)15-13-10-16-14-9-5-4-8-12(13)14/h8-28H,1-7H3;8-18H,1-7H3;1-10,15H
InChIKeyJLTTVLYSUQNHIC-UHFFFAOYSA-N
XLogP25.17
TPSA48.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.06
LogP ≤ 525.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine with MolForge

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Related Compounds

1-N,3-N-bis(1-benzofuran-3-yl)-5-tert-butyl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 146642264
1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 167072947
5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 164760005
3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 169041454
3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine
CID 171616967
1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 166584273
3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine
CID 146643061
2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 167515729
3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine
CID 146650071
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 162494576
8-N,22-N-bis(4-tert-butylphenyl)-8-N,22-N-bis[4-(4-phenylphenyl)phenyl]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaene-8,22-diamine;N-(4-tert-butylphenyl)-4-(4-phenylphenyl)aniline;8,22-dichloro-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaene
CID 157197058
4-tert-butyl-N,N-diphenylaniline
CID 11312667

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine?
The IUPAC name of 3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine (CID 165009426) is 3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine.
What is the SMILES notation for 3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine?
The canonical SMILES for 3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine is Cc1cc(Cl)cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c1.Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(N(c2ccccc2)c2coc3ccccc23)c1.c1ccc(Nc2coc3ccccc23)cc1.
What is the InChIKey of 3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine?
The InChIKey is JLTTVLYSUQNHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2O.C27H32ClN.C14H11NO/c1-29-25-35(27-36(26-29)43(32-13-9-8-10-14-32)38-28-44-39-16-12-11-15-37(38)39)42(33-21-17-30(18-22-33)40(2,3)4)34-23-19-31(20-24-34)41(5,6)7;1-19-16-22(28)18-25(17-19)29(23-12-8-20(9-13-23)26(2,3)4)24-14-10-21(11-15-24)27(5,6)7;1-2-6-11(7-3-1)15-13-10-16-14-9-5-4-8-12(13)14/h8-28H,1-7H3;8-18H,1-7H3;1-10,15H.
What are the key properties of 3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine?
3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine has a molecular weight of 1194.06 g/mol, XLogP of 25.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine is sourced from PubChem (CID 165009426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).