(E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine

C21H20BN — CID 144775797

IUPAC(E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine
SMILESB#C/C(N)=C(/C)c1cccc(/C(C=C)=C/c2ccccc2C)c1
InChIInChI=1S/C21H20BN/c1-4-17(12-18-9-6-5-8-15(18)2)20-11-7-10-19(13-20)16(3)21(23)14-22/h4-13H,1,23H2,2-3H3/b17-12+,21-16+
InChIKeyRGNBHRNJBMBJIC-REGXUJMISA-N
MW297.21 g/mol
LogP4.54
Rot. Bonds4

About (E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine

(E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine (PubChem CID 144775797) has the molecular formula C21H20BN and a molecular weight of 297.21 g/mol. Its IUPAC name is (E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine.

Molecular Properties

Compound Name(E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine
PubChem CID144775797
Molecular FormulaC21H20BN
Molecular Weight297.21 g/mol
Exact Mass297.17
IUPAC Name(E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine
SMILESB#C/C(N)=C(/C)c1cccc(/C(C=C)=C/c2ccccc2C)c1
InChIInChI=1S/C21H20BN/c1-4-17(12-18-9-6-5-8-15(18)2)20-11-7-10-19(13-20)16(3)21(23)14-22/h4-13H,1,23H2,2-3H3/b17-12+,21-16+
InChIKeyRGNBHRNJBMBJIC-REGXUJMISA-N
XLogP4.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 11401331
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CID 101325515
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CID 11321784

Frequently Asked Questions

What is the IUPAC name of (E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine?
The IUPAC name of (E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine (CID 144775797) is (E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine.
What is the SMILES notation for (E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine?
The canonical SMILES for (E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine is B#C/C(N)=C(/C)c1cccc(/C(C=C)=C/c2ccccc2C)c1.
What is the InChIKey of (E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine?
The InChIKey is RGNBHRNJBMBJIC-REGXUJMISA-N. The full InChI is InChI=1S/C21H20BN/c1-4-17(12-18-9-6-5-8-15(18)2)20-11-7-10-19(13-20)16(3)21(23)14-22/h4-13H,1,23H2,2-3H3/b17-12+,21-16+.
What are the key properties of (E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine?
(E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine has a molecular weight of 297.21 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine is sourced from PubChem (CID 144775797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).