N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid

C12H21BN2O2 — CID 59917836

IUPACN-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid
SMILESCCCN(CCOc1ccc(N)cc1)B(C)O
InChIInChI=1S/C12H21BN2O2/c1-3-8-15(13(2)16)9-10-17-12-6-4-11(14)5-7-12/h4-7,16H,3,8-10,14H2,1-2H3
InChIKeyVNDPAADJACCYQP-UHFFFAOYSA-N
MW236.12 g/mol
LogP1.47
Rot. Bonds7

About N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid

N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid (PubChem CID 59917836) has the molecular formula C12H21BN2O2 and a molecular weight of 236.12 g/mol. Its IUPAC name is N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid.

Molecular Properties

Compound NameN-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid
PubChem CID59917836
Molecular FormulaC12H21BN2O2
Molecular Weight236.12 g/mol
Exact Mass236.17
IUPAC NameN-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid
SMILESCCCN(CCOc1ccc(N)cc1)B(C)O
InChIInChI=1S/C12H21BN2O2/c1-3-8-15(13(2)16)9-10-17-12-6-4-11(14)5-7-12/h4-7,16H,3,8-10,14H2,1-2H3
InChIKeyVNDPAADJACCYQP-UHFFFAOYSA-N
XLogP1.47
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[2-[methyl(propyl)amino]ethoxy]aniline
CID 43270784
2-(4-aminophenoxy)ethyl-methylcarbamic acid
CID 67422693
1-amino-4-[2-(dipropylsulfamoylamino)ethoxy]benzene
CID 63238378
4-[2-[methyl(2-methylbutan-2-yl)amino]ethoxy]aniline
CID 63983501
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
4-[4-(dimethylamino)butoxy]aniline
CID 11458449
1-[2-(4-aminophenoxy)ethyl-methylamino]-3-methoxypropan-2-ol
CID 54994996
2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate
CID 122370634
2-[2-[2-(4-aminophenoxy)ethyl-methylamino]ethoxy]ethanol
CID 114243002
methyl-N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]phenoxy]ethyl]-N-propylboronamidic acid
CID 59917848
2-[2-(4-aminophenoxy)ethyl-methylamino]-N-propylacetamide
CID 61450185
4-(2-ethoxyethoxy)aniline
CID 16641299

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid?
The IUPAC name of N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid (CID 59917836) is N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid.
What is the SMILES notation for N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid?
The canonical SMILES for N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid is CCCN(CCOc1ccc(N)cc1)B(C)O.
What is the InChIKey of N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid?
The InChIKey is VNDPAADJACCYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN2O2/c1-3-8-15(13(2)16)9-10-17-12-6-4-11(14)5-7-12/h4-7,16H,3,8-10,14H2,1-2H3.
What are the key properties of N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid?
N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid has a molecular weight of 236.12 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid is sourced from PubChem (CID 59917836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).