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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Related Compounds

1-(3-ethoxy-4,5-dimethoxyphenyl)ethanamine
CID 175788959
(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethanamine
CID 155595631
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)ethanamine
CID 82265941
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 22669266
1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine
CID 87426896
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethanamine
CID 117343739
2,5-di(butan-2-yl)-3,4-diethoxythiophene
CID 130412020
4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline
CID 18538234
1-[3-(4-ethoxyphenyl)phenyl]ethanamine
CID 54912028

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).