[4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid

C13H19AsBNO3 — CID 173138009

IUPAC[4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid
SMILESC=C(C)C(=O)[AsH]CCCNc1ccc(B(O)O)cc1
InChIInChI=1S/C13H19AsBNO3/c1-10(2)13(17)14-8-3-9-16-12-6-4-11(5-7-12)15(18)19/h4-7,14,16,18-19H,1,3,8-9H2,2H3
InChIKeyFAAJBKWBKFHIRY-UHFFFAOYSA-N
MW323.03 g/mol
LogP0.13
Rot. Bonds8

About [4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid

[4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid (PubChem CID 173138009) has the molecular formula C13H19AsBNO3 and a molecular weight of 323.03 g/mol. Its IUPAC name is [4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid
PubChem CID173138009
Molecular FormulaC13H19AsBNO3
Molecular Weight323.03 g/mol
Exact Mass323.07
IUPAC Name[4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid
SMILESC=C(C)C(=O)[AsH]CCCNc1ccc(B(O)O)cc1
InChIInChI=1S/C13H19AsBNO3/c1-10(2)13(17)14-8-3-9-16-12-6-4-11(5-7-12)15(18)19/h4-7,14,16,18-19H,1,3,8-9H2,2H3
InChIKeyFAAJBKWBKFHIRY-UHFFFAOYSA-N
XLogP0.13
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.03
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(3-aminopropylamino)phenyl]boronic acid
CID 119085441
[4-(2-hydroxypropylamino)phenyl]boronic acid
CID 155793577
[4-(2,3-dihydroxypropylamino)phenyl]boronic acid
CID 168597172
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
[4-[(4-fluorophenyl)methylamino]phenyl]boronic acid
CID 165354988
2-(4-methylanilino)ethyl 2-methylprop-2-enoate
CID 59166790
[4-(2-oxopropyl)phenyl]boronic acid
CID 74788275
N-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide
CID 61494179
5-(3-hydroxypropylamino)pyridine-2-carboxylic acid
CID 115490634
2-(4-ethylanilino)ethyl 2-methylprop-2-enoate
CID 57248614
6-(4-ethylsulfonylanilino)hexan-1-ol
CID 103867994
N-[4-(3-ethoxypropylamino)phenyl]acetamide
CID 65176145

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid?
The IUPAC name of [4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid (CID 173138009) is [4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid.
What is the SMILES notation for [4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid?
The canonical SMILES for [4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid is C=C(C)C(=O)[AsH]CCCNc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid?
The InChIKey is FAAJBKWBKFHIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19AsBNO3/c1-10(2)13(17)14-8-3-9-16-12-6-4-11(5-7-12)15(18)19/h4-7,14,16,18-19H,1,3,8-9H2,2H3.
What are the key properties of [4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid?
[4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid has a molecular weight of 323.03 g/mol, XLogP of 0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-methylprop-2-enoylarsanyl)propylamino]phenyl]boronic acid is sourced from PubChem (CID 173138009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).