2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate

C18H21NO2 — CID 42300502

IUPAC2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate
SMILESCC(C)[NH+](Cc1ccccc1)Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C18H21NO2/c1-14(2)19(12-15-8-4-3-5-9-15)13-16-10-6-7-11-17(16)18(20)21/h3-11,14H,12-13H2,1-2H3,(H,20,21)
InChIKeyIEFIABKCQZWDJZ-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.04
Rot. Bonds6

About 2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate

2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate (PubChem CID 42300502) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate.

Molecular Properties

Compound Name2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate
PubChem CID42300502
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate
SMILESCC(C)[NH+](Cc1ccccc1)Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C18H21NO2/c1-14(2)19(12-15-8-4-3-5-9-15)13-16-10-6-7-11-17(16)18(20)21/h3-11,14H,12-13H2,1-2H3,(H,20,21)
InChIKeyIEFIABKCQZWDJZ-UHFFFAOYSA-N
XLogP1.04
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[benzyl(ethyl)azaniumyl]methyl]benzoate
CID 42339448
(2S)-2-(dibenzylazaniumyl)propanoate
CID 42201076
2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate
CID 42263380
bis(2-ethylbenzoate);lead(2+)
CID 101297382
barium(2+);bis(2-ethylbenzoate)
CID 101299927
barium(2+);bis(2-propylbenzoate)
CID 101299930
2-[(4-methylphenyl)methyl]benzoate
CID 7039635
2-[(4-phenylphenyl)methyl]benzoate
CID 2290992
2-[5-(2-carboxylatophenyl)pentyl]benzoate
CID 71439471
benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium
CID 2054628
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
sodium 2-pentylbenzoate
CID 23698943

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate?
The IUPAC name of 2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate (CID 42300502) is 2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate.
What is the SMILES notation for 2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate?
The canonical SMILES for 2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate is CC(C)[NH+](Cc1ccccc1)Cc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate?
The InChIKey is IEFIABKCQZWDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-14(2)19(12-15-8-4-3-5-9-15)13-16-10-6-7-11-17(16)18(20)21/h3-11,14H,12-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate?
2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate has a molecular weight of 283.37 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate is sourced from PubChem (CID 42300502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).