1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine

C18H31NO2 — CID 102981238

IUPAC1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine
SMILESCCCC(C)OCc1cc(C(C)NCC)ccc1OCC
InChIInChI=1S/C18H31NO2/c1-6-9-14(4)21-13-17-12-16(15(5)19-7-2)10-11-18(17)20-8-3/h10-12,14-15,19H,6-9,13H2,1-5H3
InChIKeyHMLFJTRLUBYMCN-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.46
Rot. Bonds10

About 1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine

1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine (PubChem CID 102981238) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine
PubChem CID102981238
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine
SMILESCCCC(C)OCc1cc(C(C)NCC)ccc1OCC
InChIInChI=1S/C18H31NO2/c1-6-9-14(4)21-13-17-12-16(15(5)19-7-2)10-11-18(17)20-8-3/h10-12,14-15,19H,6-9,13H2,1-5H3
InChIKeyHMLFJTRLUBYMCN-UHFFFAOYSA-N
XLogP4.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
CID 64612587
1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
CID 64653695
N-ethyl-1-(3,4,5-triethoxyphenyl)ethanamine
CID 115780806
N-ethyl-1-[3-fluoro-4-(3-methylbutoxy)phenyl]ethanamine
CID 43285081
N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine
CID 28702275
2-ethoxy-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]propan-1-amine
CID 115724331
1-[4-ethoxy-3-(2-methylpentoxymethyl)phenyl]ethanamine
CID 103283395
1-(3,4-diethoxyphenyl)-2-ethoxy-N-ethylpropan-1-amine
CID 64535611
N-[(1R)-1-(4-ethoxy-3-fluorophenyl)ethyl]pentan-1-amine
CID 29064082
1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
CID 63533481
1-[4-ethoxy-3-(ethoxymethyl)phenyl]ethanamine
CID 60861720
1-(3,4-difluorophenyl)-N-[(2-ethoxyphenyl)methyl]ethanamine
CID 43221588

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine (CID 102981238) is 1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine is CCCC(C)OCc1cc(C(C)NCC)ccc1OCC.
What is the InChIKey of 1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine?
The InChIKey is HMLFJTRLUBYMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-6-9-14(4)21-13-17-12-16(15(5)19-7-2)10-11-18(17)20-8-3/h10-12,14-15,19H,6-9,13H2,1-5H3.
What are the key properties of 1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine?
1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine has a molecular weight of 293.45 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 102981238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).