[4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid

C13H20BNO2 — CID 82070647

IUPAC[4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid
SMILESNCC1(c2ccc(B(O)O)cc2)CCCCC1
InChIInChI=1S/C13H20BNO2/c15-10-13(8-2-1-3-9-13)11-4-6-12(7-5-11)14(16)17/h4-7,16-17H,1-3,8-10,15H2
InChIKeyJBUCWUQZEJAUMA-UHFFFAOYSA-N
MW233.12 g/mol
LogP0.53
Rot. Bonds3

About [4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid

[4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid (PubChem CID 82070647) has the molecular formula C13H20BNO2 and a molecular weight of 233.12 g/mol. Its IUPAC name is [4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid
PubChem CID82070647
Molecular FormulaC13H20BNO2
Molecular Weight233.12 g/mol
Exact Mass233.16
IUPAC Name[4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid
SMILESNCC1(c2ccc(B(O)O)cc2)CCCCC1
InChIInChI=1S/C13H20BNO2/c15-10-13(8-2-1-3-9-13)11-4-6-12(7-5-11)14(16)17/h4-7,16-17H,1-3,8-10,15H2
InChIKeyJBUCWUQZEJAUMA-UHFFFAOYSA-N
XLogP0.53
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-chlorophenyl)cycloheptyl]methanamine
CID 28937852
4-[1-(aminomethyl)cyclohexyl]benzenethiol
CID 154826557
[1-(4-bromophenyl)cyclopentyl]methanamine
CID 43119067
[1-[4-(fluoromethyl)phenyl]cyclohexyl]methanamine
CID 117316928
[1-(4-ethylphenyl)cyclopentyl]methanamine
CID 82491828
[1-(4-pyrrolidin-1-ylphenyl)cyclohexyl]methanamine
CID 117400102
[1-(4-propylphenyl)cyclohexyl]methanamine
CID 82495619
1-[4-[1-(aminomethyl)cyclohexyl]phenyl]propan-2-ol
CID 117371859
[1-[4-(difluoromethoxy)phenyl]cycloheptyl]methanamine
CID 28937862
[1-(4-cyclobutyloxyphenyl)cyclohexyl]methanamine
CID 117402976
[1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]cyclohexyl]methanamine
CID 117113431
[1-(3,4-dimethylphenyl)cyclohexyl]methanamine
CID 62899225

Frequently Asked Questions

What is the IUPAC name of [4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid?
The IUPAC name of [4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid (CID 82070647) is [4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid.
What is the SMILES notation for [4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid?
The canonical SMILES for [4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid is NCC1(c2ccc(B(O)O)cc2)CCCCC1.
What is the InChIKey of [4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid?
The InChIKey is JBUCWUQZEJAUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO2/c15-10-13(8-2-1-3-9-13)11-4-6-12(7-5-11)14(16)17/h4-7,16-17H,1-3,8-10,15H2.
What are the key properties of [4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid?
[4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid has a molecular weight of 233.12 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid is sourced from PubChem (CID 82070647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).