1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine

C18H31NO — CID 3589043

IUPAC1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine
SMILESCCOc1c(C(C)CC)cc(C(C)N)cc1C(C)CC
InChIInChI=1S/C18H31NO/c1-7-12(4)16-10-15(14(6)19)11-17(13(5)8-2)18(16)20-9-3/h10-14H,7-9,19H2,1-6H3
InChIKeyKPDNOVKAXVQJDN-UHFFFAOYSA-N
MW277.45 g/mol
LogP5.13
Rot. Bonds7

About 1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine

1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine (PubChem CID 3589043) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine.

Molecular Properties

Compound Name1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine
PubChem CID3589043
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine
SMILESCCOc1c(C(C)CC)cc(C(C)N)cc1C(C)CC
InChIInChI=1S/C18H31NO/c1-7-12(4)16-10-15(14(6)19)11-17(13(5)8-2)18(16)20-9-3/h10-14H,7-9,19H2,1-6H3
InChIKeyKPDNOVKAXVQJDN-UHFFFAOYSA-N
XLogP5.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine?
The IUPAC name of 1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine (CID 3589043) is 1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine.
What is the SMILES notation for 1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine?
The canonical SMILES for 1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine is CCOc1c(C(C)CC)cc(C(C)N)cc1C(C)CC.
What is the InChIKey of 1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine?
The InChIKey is KPDNOVKAXVQJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-7-12(4)16-10-15(14(6)19)11-17(13(5)8-2)18(16)20-9-3/h10-14H,7-9,19H2,1-6H3.
What are the key properties of 1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine?
1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine has a molecular weight of 277.45 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-di(butan-2-yl)-4-ethoxyphenyl]ethanamine is sourced from PubChem (CID 3589043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).