ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid

C21H43BN2O3 — CID 164968228

IUPACethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid
SMILESCC.CC.CCC(C)CN.CCC(C)CNC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C12H18BNO3.C5H13N.2C2H6/c1-3-9(2)8-14-12(15)10-4-6-11(7-5-10)13(16)17;1-3-5(2)4-6;2*1-2/h4-7,9,16-17H,3,8H2,1-2H3,(H,14,15);5H,3-4,6H2,1-2H3;2*1-2H3
InChIKeyCTMHSLWZBWAXHH-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.19
Rot. Bonds7

About ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid

ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid (PubChem CID 164968228) has the molecular formula C21H43BN2O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Nameethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid
PubChem CID164968228
Molecular FormulaC21H43BN2O3
Molecular Weight382.40 g/mol
Exact Mass382.34
IUPAC Nameethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid
SMILESCC.CC.CCC(C)CN.CCC(C)CNC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C12H18BNO3.C5H13N.2C2H6/c1-3-9(2)8-14-12(15)10-4-6-11(7-5-10)13(16)17;1-3-5(2)4-6;2*1-2/h4-7,9,16-17H,3,8H2,1-2H3,(H,14,15);5H,3-4,6H2,1-2H3;2*1-2H3
InChIKeyCTMHSLWZBWAXHH-UHFFFAOYSA-N
XLogP3.19
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine)
CID 163884106
4-amino-N-(2-methylbutyl)benzamide
CID 22242294
N-(3-amino-2-methylpropyl)-4-methylbenzamide
CID 62668533
CID 167532021
CID 167532021
[3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid
CID 164711167
N-(3-amino-2-methylpropyl)-4-chlorobenzamide;hydrochloride
CID 119996366
1-N,3-N,5-N-tris(2-methylbutyl)benzene-1,3,5-tricarboxamide
CID 70884498
N-(3-amino-2-methylpropyl)-4-propylbenzamide;hydrochloride
CID 119995304
N-(3-amino-2-methylpropyl)-3,4-dichlorobenzamide
CID 115267427
3-bromo-N-(2-methylbutyl)benzamide
CID 62693100
4-bromo-3-chloro-N-(2-methylbutyl)benzamide
CID 81308083
N-(3-amino-2-methylpropyl)-4-[ethyl(propyl)amino]benzamide
CID 119996678

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid?
The IUPAC name of ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid (CID 164968228) is ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid is CC.CC.CCC(C)CN.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid?
The InChIKey is CTMHSLWZBWAXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO3.C5H13N.2C2H6/c1-3-9(2)8-14-12(15)10-4-6-11(7-5-10)13(16)17;1-3-5(2)4-6;2*1-2/h4-7,9,16-17H,3,8H2,1-2H3,(H,14,15);5H,3-4,6H2,1-2H3;2*1-2H3.
What are the key properties of ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid?
ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid has a molecular weight of 382.40 g/mol, XLogP of 3.19, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 164968228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).