[5-[(pentylamino)methyl]thiophen-2-yl]boronic acid

C10H18BNO2S — CID 66722868

IUPAC[5-[(pentylamino)methyl]thiophen-2-yl]boronic acid
SMILESCCCCCNCc1ccc(B(O)O)s1
InChIInChI=1S/C10H18BNO2S/c1-2-3-4-7-12-8-9-5-6-10(15-9)11(13)14/h5-6,12-14H,2-4,7-8H2,1H3
InChIKeyUKHMXOFKCWZETI-UHFFFAOYSA-N
MW227.14 g/mol
LogP0.71
Rot. Bonds7

About [5-[(pentylamino)methyl]thiophen-2-yl]boronic acid

[5-[(pentylamino)methyl]thiophen-2-yl]boronic acid (PubChem CID 66722868) has the molecular formula C10H18BNO2S and a molecular weight of 227.14 g/mol. Its IUPAC name is [5-[(pentylamino)methyl]thiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[(pentylamino)methyl]thiophen-2-yl]boronic acid
PubChem CID66722868
Molecular FormulaC10H18BNO2S
Molecular Weight227.14 g/mol
Exact Mass227.12
IUPAC Name[5-[(pentylamino)methyl]thiophen-2-yl]boronic acid
SMILESCCCCCNCc1ccc(B(O)O)s1
InChIInChI=1S/C10H18BNO2S/c1-2-3-4-7-12-8-9-5-6-10(15-9)11(13)14/h5-6,12-14H,2-4,7-8H2,1H3
InChIKeyUKHMXOFKCWZETI-UHFFFAOYSA-N
XLogP0.71
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 50.71
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'}

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Related Compounds

[5-[(hexylamino)methyl]thiophen-2-yl]boronic acid
CID 66723135
N-[(5-ethylthiophen-2-yl)methyl]heptan-1-amine
CID 106009218
N-[(5-methoxythiophen-2-yl)methyl]hexan-1-amine
CID 115702222
5-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351
N-[(5-pyridin-2-ylthiophen-2-yl)methyl]decan-1-amine
CID 161260709
N-[(5-methylthiophen-2-yl)methyl]-2-pentoxyethanamine
CID 62583214
[5-(methoxymethyl)thiophen-2-yl]boronic acid
CID 46785737
5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile
CID 62056210
N'-[(5-ethylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62142433
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
N-(1,3-thiazol-5-ylmethyl)heptan-1-amine
CID 115732008
2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid
CID 114008737

Frequently Asked Questions

What is the IUPAC name of [5-[(pentylamino)methyl]thiophen-2-yl]boronic acid?
The IUPAC name of [5-[(pentylamino)methyl]thiophen-2-yl]boronic acid (CID 66722868) is [5-[(pentylamino)methyl]thiophen-2-yl]boronic acid.
What is the SMILES notation for [5-[(pentylamino)methyl]thiophen-2-yl]boronic acid?
The canonical SMILES for [5-[(pentylamino)methyl]thiophen-2-yl]boronic acid is CCCCCNCc1ccc(B(O)O)s1.
What is the InChIKey of [5-[(pentylamino)methyl]thiophen-2-yl]boronic acid?
The InChIKey is UKHMXOFKCWZETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BNO2S/c1-2-3-4-7-12-8-9-5-6-10(15-9)11(13)14/h5-6,12-14H,2-4,7-8H2,1H3.
What are the key properties of [5-[(pentylamino)methyl]thiophen-2-yl]boronic acid?
[5-[(pentylamino)methyl]thiophen-2-yl]boronic acid has a molecular weight of 227.14 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(pentylamino)methyl]thiophen-2-yl]boronic acid is sourced from PubChem (CID 66722868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).