1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate

C21H27NO3 — CID 70632038

IUPAC1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate
SMILESCCc1ccccc1OC(=O)OC(CC)CN(CC)c1ccccc1
InChIInChI=1S/C21H27NO3/c1-4-17-12-10-11-15-20(17)25-21(23)24-19(5-2)16-22(6-3)18-13-8-7-9-14-18/h7-15,19H,4-6,16H2,1-3H3
InChIKeyIGJYBIBJQQAQLA-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.07
Rot. Bonds8

About 1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate

1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate (PubChem CID 70632038) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate.

Molecular Properties

Compound Name1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate
PubChem CID70632038
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate
SMILESCCc1ccccc1OC(=O)OC(CC)CN(CC)c1ccccc1
InChIInChI=1S/C21H27NO3/c1-4-17-12-10-11-15-20(17)25-21(23)24-19(5-2)16-22(6-3)18-13-8-7-9-14-18/h7-15,19H,4-6,16H2,1-3H3
InChIKeyIGJYBIBJQQAQLA-UHFFFAOYSA-N
XLogP5.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[2-(2-ethylphenoxy)butyl]aniline
CID 70633070
(2-ethylphenyl) methyl carbonate
CID 67179071
N-ethyl-N-[2-(2-methylphenoxy)butyl]aniline
CID 70632478
carboxy (2-ethylphenyl) carbonate
CID 150563443
N-ethyl-N-[2-(4-ethylphenoxy)butyl]aniline
CID 70632928
(2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate
CID 53244290
3-(N-ethylanilino)-2-methyl-1-phenylpropan-1-one
CID 62611635
N-ethyl-N-[2-(4-phenylphenoxy)butyl]aniline
CID 70633219
[1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate
CID 54763655
4-(2-ethylphenoxy)-4-oxobutanoic acid
CID 54077022
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
(2-pentylphenyl) 1-phenylpropyl carbonate
CID 67179258

Frequently Asked Questions

What is the IUPAC name of 1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate?
The IUPAC name of 1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate (CID 70632038) is 1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate.
What is the SMILES notation for 1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate?
The canonical SMILES for 1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate is CCc1ccccc1OC(=O)OC(CC)CN(CC)c1ccccc1.
What is the InChIKey of 1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate?
The InChIKey is IGJYBIBJQQAQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-4-17-12-10-11-15-20(17)25-21(23)24-19(5-2)16-22(6-3)18-13-8-7-9-14-18/h7-15,19H,4-6,16H2,1-3H3.
What are the key properties of 1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate?
1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate has a molecular weight of 341.45 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-ethylanilino)butan-2-yl (2-ethylphenyl) carbonate is sourced from PubChem (CID 70632038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).