2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine

C21H27BN2O3 — CID 70335844

IUPAC2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine
SMILESC=C(Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N)c1ccc(OC)cc1
InChIInChI=1S/C21H27BN2O3/c1-14(15-7-10-17(25-6)11-8-15)24-19-13-16(9-12-18(19)23)22-26-20(2,3)21(4,5)27-22/h7-13,24H,1,23H2,2-6H3
InChIKeyMNJCPBHUVJJHEA-UHFFFAOYSA-N
MW366.27 g/mol
LogP3.66
Rot. Bonds5

About 2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine

2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine (PubChem CID 70335844) has the molecular formula C21H27BN2O3 and a molecular weight of 366.27 g/mol. Its IUPAC name is 2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine
PubChem CID70335844
Molecular FormulaC21H27BN2O3
Molecular Weight366.27 g/mol
Exact Mass366.21
IUPAC Name2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine
SMILESC=C(Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N)c1ccc(OC)cc1
InChIInChI=1S/C21H27BN2O3/c1-14(15-7-10-17(25-6)11-8-15)24-19-13-16(9-12-18(19)23)22-26-20(2,3)21(4,5)27-22/h7-13,24H,1,23H2,2-6H3
InChIKeyMNJCPBHUVJJHEA-UHFFFAOYSA-N
XLogP3.66
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine?
The IUPAC name of 2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine (CID 70335844) is 2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine is C=C(Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N)c1ccc(OC)cc1.
What is the InChIKey of 2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine?
The InChIKey is MNJCPBHUVJJHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BN2O3/c1-14(15-7-10-17(25-6)11-8-15)24-19-13-16(9-12-18(19)23)22-26-20(2,3)21(4,5)27-22/h7-13,24H,1,23H2,2-6H3.
What are the key properties of 2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine?
2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine has a molecular weight of 366.27 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 70335844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).