N-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid

C13H20BNO3 — CID 140957855

IUPACN-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid
SMILESC=Cc1ccc(OCCOCCNB(C)O)cc1
InChIInChI=1S/C13H20BNO3/c1-3-12-4-6-13(7-5-12)18-11-10-17-9-8-15-14(2)16/h3-7,15-16H,1,8-11H2,2H3
InChIKeyVVPNHLAIOJYZHA-UHFFFAOYSA-N
MW249.12 g/mol
LogP1.42
Rot. Bonds9

About N-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid

N-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid (PubChem CID 140957855) has the molecular formula C13H20BNO3 and a molecular weight of 249.12 g/mol. Its IUPAC name is N-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid
PubChem CID140957855
Molecular FormulaC13H20BNO3
Molecular Weight249.12 g/mol
Exact Mass249.15
IUPAC NameN-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid
SMILESC=Cc1ccc(OCCOCCNB(C)O)cc1
InChIInChI=1S/C13H20BNO3/c1-3-12-4-6-13(7-5-12)18-11-10-17-9-8-15-14(2)16/h3-7,15-16H,1,8-11H2,2H3
InChIKeyVVPNHLAIOJYZHA-UHFFFAOYSA-N
XLogP1.42
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethenyl-2-[2-[2-(4-ethenylphenoxy)ethoxy]ethoxy]-1,3-dimethoxybenzene
CID 11291660
1-ethenyl-4-[6-(4-ethenylphenoxy)hexoxy]benzene
CID 66919086
[3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol
CID 101241256
1-ethenyl-4-henicosoxybenzene
CID 174769675
1-ethenyl-4-[11-(4-methylphenoxy)undecoxy]benzene
CID 70667681
1-ethenyl-4-undecoxybenzene
CID 174770051
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methoxyethane;1-ethenyl-4-(ethoxymethoxy)benzene;1-ethenyl-4-methoxybenzene;1-ethenyl-4-(2-methoxyethoxy)benzene;1-ethenyl-4-[2-(2-methoxyethoxy)ethoxy]benzene;1-ethenyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene;1-ethenyl-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene;1-ethenyl-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzene;1-ethenyl-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene;1-ethenyl-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 165040898
4-ethenyl-2-[2-[2-[2-[2-(4-ethenylphenoxy)ethoxy]ethoxy]ethoxy]-1-methoxyethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 146492341
1-ethenyl-4-(4-iodobutoxy)benzene
CID 71412951
1-ethenyl-4-hex-5-enoxybenzene
CID 86167911
2-ethenyl-6-(2-ethoxyethoxy)naphthalene
CID 68832000
1-ethenoxy-4-[2-[1-(4-ethenylphenoxy)ethoxy]ethoxy]benzene
CID 139881216

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid?
The IUPAC name of N-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid (CID 140957855) is N-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid.
What is the SMILES notation for N-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid?
The canonical SMILES for N-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid is C=Cc1ccc(OCCOCCNB(C)O)cc1.
What is the InChIKey of N-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid?
The InChIKey is VVPNHLAIOJYZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO3/c1-3-12-4-6-13(7-5-12)18-11-10-17-9-8-15-14(2)16/h3-7,15-16H,1,8-11H2,2H3.
What are the key properties of N-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid?
N-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid has a molecular weight of 249.12 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-ethenylphenoxy)ethoxy]ethyl]-methylboronamidic acid is sourced from PubChem (CID 140957855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).