[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid

C12H18BNO3 — CID 54971054

IUPAC[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid
SMILESCN(CCOc1cccc(B(O)O)c1)C1CC1
InChIInChI=1S/C12H18BNO3/c1-14(11-5-6-11)7-8-17-12-4-2-3-10(9-12)13(15)16/h2-4,9,11,15-16H,5-8H2,1H3
InChIKeyQYQQIHHRCBTJPD-UHFFFAOYSA-N
MW235.09 g/mol
LogP-0.16
Rot. Bonds6

About [3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid

[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid (PubChem CID 54971054) has the molecular formula C12H18BNO3 and a molecular weight of 235.09 g/mol. Its IUPAC name is [3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid
PubChem CID54971054
Molecular FormulaC12H18BNO3
Molecular Weight235.09 g/mol
Exact Mass235.14
IUPAC Name[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid
SMILESCN(CCOc1cccc(B(O)O)c1)C1CC1
InChIInChI=1S/C12H18BNO3/c1-14(11-5-6-11)7-8-17-12-4-2-3-10(9-12)13(15)16/h2-4,9,11,15-16H,5-8H2,1H3
InChIKeyQYQQIHHRCBTJPD-UHFFFAOYSA-N
XLogP-0.16
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.09
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[cyclopropyl(methyl)amino]ethoxy]benzonitrile
CID 43288952
[3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid
CID 112663866
[3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid
CID 54970934
[3-(2-cyclopentyloxyethoxy)phenyl]boronic acid
CID 54971026
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
(3-hexoxyphenyl)boronic acid
CID 43145336
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
[4-[methyl(2-phenoxyethyl)amino]cyclohexyl]methanol;hydroiodide
CID 122144014
[3-[2-(cyclohexylmethoxy)ethoxy]phenyl]boronic acid
CID 62383023
[3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid
CID 114248720
3-[2-[methyl(oxan-4-yl)amino]ethoxy]benzohydrazide
CID 63573326
[3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid
CID 63838814

Frequently Asked Questions

What is the IUPAC name of [3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid?
The IUPAC name of [3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid (CID 54971054) is [3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid.
What is the SMILES notation for [3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid?
The canonical SMILES for [3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid is CN(CCOc1cccc(B(O)O)c1)C1CC1.
What is the InChIKey of [3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid?
The InChIKey is QYQQIHHRCBTJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO3/c1-14(11-5-6-11)7-8-17-12-4-2-3-10(9-12)13(15)16/h2-4,9,11,15-16H,5-8H2,1H3.
What are the key properties of [3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid?
[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid has a molecular weight of 235.09 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid is sourced from PubChem (CID 54971054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).