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

C11H20BNO2S — CID 66723135

IUPAC[5-[(hexylamino)methyl]thiophen-2-yl]boronic acid
SMILESCCCCCCNCc1ccc(B(O)O)s1
InChIInChI=1S/C11H20BNO2S/c1-2-3-4-5-8-13-9-10-6-7-11(16-10)12(14)15/h6-7,13-15H,2-5,8-9H2,1H3
InChIKeyDMKWXPKFIIZNLO-UHFFFAOYSA-N
MW241.16 g/mol
LogP1.10
Rot. Bonds8

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

[5-[(hexylamino)methyl]thiophen-2-yl]boronic acid (PubChem CID 66723135) has the molecular formula C11H20BNO2S and a molecular weight of 241.16 g/mol. Its IUPAC name is [5-[(hexylamino)methyl]thiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[(hexylamino)methyl]thiophen-2-yl]boronic acid
PubChem CID66723135
Molecular FormulaC11H20BNO2S
Molecular Weight241.16 g/mol
Exact Mass241.13
IUPAC Name[5-[(hexylamino)methyl]thiophen-2-yl]boronic acid
SMILESCCCCCCNCc1ccc(B(O)O)s1
InChIInChI=1S/C11H20BNO2S/c1-2-3-4-5-8-13-9-10-6-7-11(16-10)12(14)15/h6-7,13-15H,2-5,8-9H2,1H3
InChIKeyDMKWXPKFIIZNLO-UHFFFAOYSA-N
XLogP1.10
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.10
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-[(pentylamino)methyl]thiophen-2-yl]boronic acid
CID 66722868
N-[(5-ethylthiophen-2-yl)methyl]heptan-1-amine
CID 106009218
(5-pentylthiophen-2-yl)boronic acid
CID 53398606
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-(1,3-thiazol-5-ylmethyl)heptan-1-amine
CID 115732008
N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine
CID 14801566
4-[(nonadecylamino)methyl]phenol
CID 70039599
[4-[(nonylamino)methyl]phenyl]methanol
CID 107230873
2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid
CID 114008737
N-[(5-methylthiophen-2-yl)methyl]-2-pentoxyethanamine
CID 62583214

Frequently Asked Questions

What is the IUPAC name of [5-[(hexylamino)methyl]thiophen-2-yl]boronic acid?
The IUPAC name of [5-[(hexylamino)methyl]thiophen-2-yl]boronic acid (CID 66723135) is [5-[(hexylamino)methyl]thiophen-2-yl]boronic acid.
What is the SMILES notation for [5-[(hexylamino)methyl]thiophen-2-yl]boronic acid?
The canonical SMILES for [5-[(hexylamino)methyl]thiophen-2-yl]boronic acid is CCCCCCNCc1ccc(B(O)O)s1.
What is the InChIKey of [5-[(hexylamino)methyl]thiophen-2-yl]boronic acid?
The InChIKey is DMKWXPKFIIZNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BNO2S/c1-2-3-4-5-8-13-9-10-6-7-11(16-10)12(14)15/h6-7,13-15H,2-5,8-9H2,1H3.
What are the key properties of [5-[(hexylamino)methyl]thiophen-2-yl]boronic acid?
[5-[(hexylamino)methyl]thiophen-2-yl]boronic acid has a molecular weight of 241.16 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(hexylamino)methyl]thiophen-2-yl]boronic acid is sourced from PubChem (CID 66723135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).