N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline

C29H25Br2NO2 — CID 142500097

IUPACN,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline
SMILESCc1cc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc(C)c1-c1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C29H25Br2NO2/c1-18-15-25(32(23-10-6-21(30)7-11-23)24-12-8-22(31)9-13-24)16-19(2)28(18)20-5-14-26-27(17-20)34-29(3,4)33-26/h5-17H,1-4H3
InChIKeyNRSQHGPIAYPXKH-UHFFFAOYSA-N
MW579.33 g/mol
LogP9.47
Rot. Bonds4

About N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline

N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline (PubChem CID 142500097) has the molecular formula C29H25Br2NO2 and a molecular weight of 579.33 g/mol. Its IUPAC name is N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline.

Molecular Properties

Compound NameN,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline
PubChem CID142500097
Molecular FormulaC29H25Br2NO2
Molecular Weight579.33 g/mol
Exact Mass577.03
IUPAC NameN,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline
SMILESCc1cc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc(C)c1-c1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C29H25Br2NO2/c1-18-15-25(32(23-10-6-21(30)7-11-23)24-12-8-22(31)9-13-24)16-19(2)28(18)20-5-14-26-27(17-20)34-29(3,4)33-26/h5-17H,1-4H3
InChIKeyNRSQHGPIAYPXKH-UHFFFAOYSA-N
XLogP9.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.33
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline
CID 142500266
10-(2,2-dimethyl-1,3-benzodioxol-5-yl)-N,N-diphenylanthracen-9-amine
CID 154593004
1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine
CID 134943535
3,5-dibromo-N,N-bis(4-methylphenyl)aniline
CID 58544695
N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline
CID 142500084
N-[4-(4-bromophenyl)phenyl]-4-[2,5-dihexyl-4-[2-methyl-4-[4-(4-methylphenyl)-N-[4-(2,4,6-trimethylphenyl)phenyl]anilino]phenyl]phenyl]-3-methyl-N-[4-(2,4,6-trimethylphenyl)phenyl]aniline
CID 175621549
N-[4-(4-bromophenyl)phenyl]-4-[4-[4-[4-(4-bromophenyl)-N-[4-(2,4,6-trimethylphenyl)phenyl]anilino]phenyl]phenyl]-2,5-dihexyl-N-[4-(2,4,6-trimethylphenyl)phenyl]aniline
CID 177268687
N-[4-[4-[4-[4-(4-bromo-2,6-dimethylphenyl)-N-[3-methyl-4-(4-propylphenyl)phenyl]anilino]-2-methylphenyl]-2,5-dimethylphenyl]-3-methylphenyl]-N-[4-(4-bromo-2,6-dimethylphenyl)phenyl]-3-methyl-4-(4-propylphenyl)aniline
CID 54766780
4-(4-bromophenyl)-N,N-diphenylaniline;ethane
CID 143813884
N,N-bis(4-bromophenyl)-4-methyl-3-(1,1,3,3-tetramethyl-2H-inden-5-yl)aniline
CID 142500443
3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,3,3-tetrafluoro-2-benzofuran-5-yl)benzene-1,3-diamine
CID 142500441
3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine
CID 142500563

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline?
The IUPAC name of N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline (CID 142500097) is N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline.
What is the SMILES notation for N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline?
The canonical SMILES for N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline is Cc1cc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc(C)c1-c1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline?
The InChIKey is NRSQHGPIAYPXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Br2NO2/c1-18-15-25(32(23-10-6-21(30)7-11-23)24-12-8-22(31)9-13-24)16-19(2)28(18)20-5-14-26-27(17-20)34-29(3,4)33-26/h5-17H,1-4H3.
What are the key properties of N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline?
N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline has a molecular weight of 579.33 g/mol, XLogP of 9.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline is sourced from PubChem (CID 142500097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).