[2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid

C15H24BNO3 — CID 65327871

IUPAC[2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid
SMILESCCCCN(Cc1cc(OC)ccc1B(O)O)C1CC1
InChIInChI=1S/C15H24BNO3/c1-3-4-9-17(13-5-6-13)11-12-10-14(20-2)7-8-15(12)16(18)19/h7-8,10,13,18-19H,3-6,9,11H2,1-2H3
InChIKeyAYAUAEOBISBIJH-UHFFFAOYSA-N
MW277.17 g/mol
LogP1.14
Rot. Bonds8

About [2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid

[2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid (PubChem CID 65327871) has the molecular formula C15H24BNO3 and a molecular weight of 277.17 g/mol. Its IUPAC name is [2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid
PubChem CID65327871
Molecular FormulaC15H24BNO3
Molecular Weight277.17 g/mol
Exact Mass277.18
IUPAC Name[2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid
SMILESCCCCN(Cc1cc(OC)ccc1B(O)O)C1CC1
InChIInChI=1S/C15H24BNO3/c1-3-4-9-17(13-5-6-13)11-12-10-14(20-2)7-8-15(12)16(18)19/h7-8,10,13,18-19H,3-6,9,11H2,1-2H3
InChIKeyAYAUAEOBISBIJH-UHFFFAOYSA-N
XLogP1.14
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 51.14
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

N-[(2-bromo-5-methoxyphenyl)methyl]-N-butylcyclopropanamine
CID 65327043
[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65322949
[2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65327680
2-[(2-bromo-5-methoxyphenyl)methyl-cyclopentylamino]ethanol
CID 65326761
[2-[[cyclopropyl(2-methoxyethyl)amino]methyl]phenyl]boronic acid
CID 54970631
2-[[(4-aminocyclohexyl)-ethylamino]methyl]-4-methoxyphenol
CID 79115140
[2-(butylsulfanylmethyl)-4-methoxyphenyl]boronic acid
CID 65327701
[2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid
CID 104968437
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39364524
[4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid
CID 65327500
2-[[butyl(cyclopropyl)amino]methyl]-5-chloroaniline
CID 55037213
1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone
CID 134007217

Frequently Asked Questions

What is the IUPAC name of [2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid (CID 65327871) is [2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid is CCCCN(Cc1cc(OC)ccc1B(O)O)C1CC1.
What is the InChIKey of [2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid?
The InChIKey is AYAUAEOBISBIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO3/c1-3-4-9-17(13-5-6-13)11-12-10-14(20-2)7-8-15(12)16(18)19/h7-8,10,13,18-19H,3-6,9,11H2,1-2H3.
What are the key properties of [2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid?
[2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid has a molecular weight of 277.17 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 65327871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).