benzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen

C21H33NO3 — CID 144714835

IUPACbenzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen
SMILESCC.CCOc1ccc(CCNC)cc1.O=COCc1ccccc1.[H][H]
InChIInChI=1S/C11H17NO.C8H8O2.C2H6.H2/c1-3-13-11-6-4-10(5-7-11)8-9-12-2;9-7-10-6-8-4-2-1-3-5-8;1-2;/h4-7,12H,3,8-9H2,1-2H3;1-5,7H,6H2;1-2H3;1H
InChIKeyJNCCPGNVYNODGQ-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.48
Rot. Bonds8

About benzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen

benzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen (PubChem CID 144714835) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is benzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen.

Molecular Properties

Compound Namebenzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen
PubChem CID144714835
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Namebenzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen
SMILESCC.CCOc1ccc(CCNC)cc1.O=COCc1ccccc1.[H][H]
InChIInChI=1S/C11H17NO.C8H8O2.C2H6.H2/c1-3-13-11-6-4-10(5-7-11)8-9-12-2;9-7-10-6-8-4-2-1-3-5-8;1-2;/h4-7,12H,3,8-9H2,1-2H3;1-5,7H,6H2;1-2H3;1H
InChIKeyJNCCPGNVYNODGQ-UHFFFAOYSA-N
XLogP4.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen?
The IUPAC name of benzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen (CID 144714835) is benzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen.
What is the SMILES notation for benzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen?
The canonical SMILES for benzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen is CC.CCOc1ccc(CCNC)cc1.O=COCc1ccccc1.[H][H].
What is the InChIKey of benzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen?
The InChIKey is JNCCPGNVYNODGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.C8H8O2.C2H6.H2/c1-3-13-11-6-4-10(5-7-11)8-9-12-2;9-7-10-6-8-4-2-1-3-5-8;1-2;/h4-7,12H,3,8-9H2,1-2H3;1-5,7H,6H2;1-2H3;1H.
What are the key properties of benzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen?
benzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen has a molecular weight of 347.50 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;ethane;2-(4-ethoxyphenyl)-N-methylethanamine;molecular hydrogen is sourced from PubChem (CID 144714835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).