N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline

C28H34BNO5 — CID 122213580

IUPACN,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(C(C)OB3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C28H34BNO5/c1-20(33-29-34-27(2,3)28(4,5)35-29)21-8-10-22(11-9-21)30(23-12-16-25(31-6)17-13-23)24-14-18-26(32-7)19-15-24/h8-20H,1-7H3
InChIKeyWOXIPCYJEJZCMD-UHFFFAOYSA-N
MW475.39 g/mol
LogP6.84
Rot. Bonds8

About N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline

N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline (PubChem CID 122213580) has the molecular formula C28H34BNO5 and a molecular weight of 475.39 g/mol. Its IUPAC name is N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline.

Molecular Properties

Compound NameN,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline
PubChem CID122213580
Molecular FormulaC28H34BNO5
Molecular Weight475.39 g/mol
Exact Mass475.25
IUPAC NameN,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(C(C)OB3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C28H34BNO5/c1-20(33-29-34-27(2,3)28(4,5)35-29)21-8-10-22(11-9-21)30(23-12-16-25(31-6)17-13-23)24-14-18-26(32-7)19-15-24/h8-20H,1-7H3
InChIKeyWOXIPCYJEJZCMD-UHFFFAOYSA-N
XLogP6.84
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132609191
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
4-N-(4-butan-2-ylphenyl)-4-N-(4-methoxyphenyl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 122451360
2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102503580
(S)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
2-[1-(6-methoxynaphthalen-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153315416
4-N,4-N-bis(4-methoxyphenyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 70476118
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
2-[2-(6-methoxynaphthalen-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174747907
O-[1-(4-methoxyphenyl)ethyl]hydroxylamine
CID 55269080
2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102424460
4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine;ethane
CID 145450258

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline?
The IUPAC name of N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline (CID 122213580) is N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline.
What is the SMILES notation for N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline?
The canonical SMILES for N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline is COc1ccc(N(c2ccc(OC)cc2)c2ccc(C(C)OB3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline?
The InChIKey is WOXIPCYJEJZCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BNO5/c1-20(33-29-34-27(2,3)28(4,5)35-29)21-8-10-22(11-9-21)30(23-12-16-25(31-6)17-13-23)24-14-18-26(32-7)19-15-24/h8-20H,1-7H3.
What are the key properties of N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline?
N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline has a molecular weight of 475.39 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline is sourced from PubChem (CID 122213580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).