N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol

C46H49Br3N2O6 — CID 164962485

IUPACN-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol
SMILESBrCCCBr.COc1ccc(N(c2ccc(O)cc2)c2ccc(OC)cc2)cc1.COc1ccc(N(c2ccc(OC)cc2)c2ccc(OCCCBr)cc2)cc1
InChIInChI=1S/C23H24BrNO3.C20H19NO3.C3H6Br2/c1-26-21-10-4-18(5-11-21)25(19-6-12-22(27-2)13-7-19)20-8-14-23(15-9-20)28-17-3-16-24;1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17;4-2-1-3-5/h4-15H,3,16-17H2,1-2H3;3-14,22H,1-2H3;1-3H2
InChIKeyCALVMVNWRYSGSN-UHFFFAOYSA-N
MW965.62 g/mol
LogP13.38
Rot. Bonds16

About N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol

N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol (PubChem CID 164962485) has the molecular formula C46H49Br3N2O6 and a molecular weight of 965.62 g/mol. Its IUPAC name is N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol.

Molecular Properties

Compound NameN-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol
PubChem CID164962485
Molecular FormulaC46H49Br3N2O6
Molecular Weight965.62 g/mol
Exact Mass962.11
IUPAC NameN-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol
SMILESBrCCCBr.COc1ccc(N(c2ccc(O)cc2)c2ccc(OC)cc2)cc1.COc1ccc(N(c2ccc(OC)cc2)c2ccc(OCCCBr)cc2)cc1
InChIInChI=1S/C23H24BrNO3.C20H19NO3.C3H6Br2/c1-26-21-10-4-18(5-11-21)25(19-6-12-22(27-2)13-7-19)20-8-14-23(15-9-20)28-17-3-16-24;1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17;4-2-1-3-5/h4-15H,3,16-17H2,1-2H3;3-14,22H,1-2H3;1-3H2
InChIKeyCALVMVNWRYSGSN-UHFFFAOYSA-N
XLogP13.38
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.62
LogP ≤ 513.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-bromoethoxy)-N-(4-chlorophenyl)anilino]phenol
CID 138108446
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
4-methoxy-N-[4-[3-[4-(N-(4-methoxyphenyl)anilino)phenoxy]propoxy]phenyl]-N-phenylaniline
CID 18996741
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
N-(4-butoxyphenyl)-4-methoxy-N-phenylaniline
CID 18996772
[4-(3-bromopropoxy)phenyl]-(4-methoxyphenyl)diazene
CID 86177503
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
[4-(3-bromopropoxy)phenyl]-(4-hydroxyphenyl)methanone
CID 86044790
ethane;4-(3-methoxypropoxy)phenol
CID 143283309
4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol
CID 164988135
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?
The IUPAC name of N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol (CID 164962485) is N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol.
What is the SMILES notation for N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?
The canonical SMILES for N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol is BrCCCBr.COc1ccc(N(c2ccc(O)cc2)c2ccc(OC)cc2)cc1.COc1ccc(N(c2ccc(OC)cc2)c2ccc(OCCCBr)cc2)cc1.
What is the InChIKey of N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?
The InChIKey is CALVMVNWRYSGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO3.C20H19NO3.C3H6Br2/c1-26-21-10-4-18(5-11-21)25(19-6-12-22(27-2)13-7-19)20-8-14-23(15-9-20)28-17-3-16-24;1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17;4-2-1-3-5/h4-15H,3,16-17H2,1-2H3;3-14,22H,1-2H3;1-3H2.
What are the key properties of N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?
N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol has a molecular weight of 965.62 g/mol, XLogP of 13.38, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol is sourced from PubChem (CID 164962485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).