2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine

C30H48BNO3 — CID 162495650

IUPAC2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine
SMILESCCCCC(CC)COc1ccc(B(OCCN)c2ccc(OCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C30H48BNO3/c1-5-9-11-25(7-3)23-33-29-17-13-27(14-18-29)31(35-22-21-32)28-15-19-30(20-16-28)34-24-26(8-4)12-10-6-2/h13-20,25-26H,5-12,21-24,32H2,1-4H3
InChIKeyVZCWQOODTWUULT-UHFFFAOYSA-N
MW481.53 g/mol
LogP5.96
Rot. Bonds19

About 2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine

2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine (PubChem CID 162495650) has the molecular formula C30H48BNO3 and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine.

Molecular Properties

Compound Name2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine
PubChem CID162495650
Molecular FormulaC30H48BNO3
Molecular Weight481.53 g/mol
Exact Mass481.37
IUPAC Name2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine
SMILESCCCCC(CC)COc1ccc(B(OCCN)c2ccc(OCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C30H48BNO3/c1-5-9-11-25(7-3)23-33-29-17-13-27(14-18-29)31(35-22-21-32)28-15-19-30(20-16-28)34-24-26(8-4)12-10-6-2/h13-20,25-26H,5-12,21-24,32H2,1-4H3
InChIKeyVZCWQOODTWUULT-UHFFFAOYSA-N
XLogP5.96
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
4-(2-ethylhexoxy)benzenediazonium
CID 101390113
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene
CID 175496106
[2-(2-ethylhexoxy)-4-propoxyphenyl]methanamine
CID 63498813
4-[2-(2-ethylhexoxy)ethoxy]aniline
CID 43366167
ethane;1-(2-ethylhexoxy)-4-methylbenzene;prop-1-ene
CID 170619939
4-(2-ethylhexoxy)-2-fluoro-1-methylbenzene
CID 107171247
N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
CID 98047352
2-ethylhexoxybenzene;methoxyboronic acid
CID 23293414
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225

Frequently Asked Questions

What is the IUPAC name of 2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine?
The IUPAC name of 2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine (CID 162495650) is 2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine.
What is the SMILES notation for 2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine?
The canonical SMILES for 2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine is CCCCC(CC)COc1ccc(B(OCCN)c2ccc(OCC(CC)CCCC)cc2)cc1.
What is the InChIKey of 2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine?
The InChIKey is VZCWQOODTWUULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48BNO3/c1-5-9-11-25(7-3)23-33-29-17-13-27(14-18-29)31(35-22-21-32)28-15-19-30(20-16-28)34-24-26(8-4)12-10-6-2/h13-20,25-26H,5-12,21-24,32H2,1-4H3.
What are the key properties of 2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine?
2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine has a molecular weight of 481.53 g/mol, XLogP of 5.96, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine is sourced from PubChem (CID 162495650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).