[4-(hept-1-en-2-ylamino)phenyl]borinic acid

C13H20BNO — CID 144886642

IUPAC[4-(hept-1-en-2-ylamino)phenyl]borinic acid
SMILESC=C(CCCCC)Nc1ccc(BO)cc1
InChIInChI=1S/C13H20BNO/c1-3-4-5-6-11(2)15-13-9-7-12(14-16)8-10-13/h7-10,14-16H,2-6H2,1H3
InChIKeyXGLPUOSDZCWONH-UHFFFAOYSA-N
MW217.12 g/mol
LogP2.16
Rot. Bonds7

About [4-(hept-1-en-2-ylamino)phenyl]borinic acid

[4-(hept-1-en-2-ylamino)phenyl]borinic acid (PubChem CID 144886642) has the molecular formula C13H20BNO and a molecular weight of 217.12 g/mol. Its IUPAC name is [4-(hept-1-en-2-ylamino)phenyl]borinic acid.

Molecular Properties

Compound Name[4-(hept-1-en-2-ylamino)phenyl]borinic acid
PubChem CID144886642
Molecular FormulaC13H20BNO
Molecular Weight217.12 g/mol
Exact Mass217.16
IUPAC Name[4-(hept-1-en-2-ylamino)phenyl]borinic acid
SMILESC=C(CCCCC)Nc1ccc(BO)cc1
InChIInChI=1S/C13H20BNO/c1-3-4-5-6-11(2)15-13-9-7-12(14-16)8-10-13/h7-10,14-16H,2-6H2,1H3
InChIKeyXGLPUOSDZCWONH-UHFFFAOYSA-N
XLogP2.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.12
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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4-N-(5-butylsulfanylpent-1-en-2-yl)-1-N-methylbenzene-1,4-diamine;formohydrazide
CID 142196213
N-(4-acetamidophenyl)hexanamide
CID 4953736
N-(4-hydroxyphenyl)-6-(2-octadecanoylhydrazinyl)-6-oxohexanamide
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N-(4-ethenylphenyl)hexanamide
CID 132540479
N-[4-(4-hydroxyphenyl)phenyl]octanamide
CID 139889893
N-methyloct-1-en-2-amine
CID 129196255
N-but-1-en-2-yl-4-propylaniline
CID 142064783
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999

Frequently Asked Questions

What is the IUPAC name of [4-(hept-1-en-2-ylamino)phenyl]borinic acid?
The IUPAC name of [4-(hept-1-en-2-ylamino)phenyl]borinic acid (CID 144886642) is [4-(hept-1-en-2-ylamino)phenyl]borinic acid.
What is the SMILES notation for [4-(hept-1-en-2-ylamino)phenyl]borinic acid?
The canonical SMILES for [4-(hept-1-en-2-ylamino)phenyl]borinic acid is C=C(CCCCC)Nc1ccc(BO)cc1.
What is the InChIKey of [4-(hept-1-en-2-ylamino)phenyl]borinic acid?
The InChIKey is XGLPUOSDZCWONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO/c1-3-4-5-6-11(2)15-13-9-7-12(14-16)8-10-13/h7-10,14-16H,2-6H2,1H3.
What are the key properties of [4-(hept-1-en-2-ylamino)phenyl]borinic acid?
[4-(hept-1-en-2-ylamino)phenyl]borinic acid has a molecular weight of 217.12 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hept-1-en-2-ylamino)phenyl]borinic acid is sourced from PubChem (CID 144886642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).