3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline

C15H23NO4 — CID 65163543

IUPAC3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline
SMILESCOc1cc(NCCC2CCCO2)cc(OC)c1OC
InChIInChI=1S/C15H23NO4/c1-17-13-9-11(10-14(18-2)15(13)19-3)16-7-6-12-5-4-8-20-12/h9-10,12,16H,4-8H2,1-3H3
InChIKeySVKJZSSEQMRNPZ-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.69
Rot. Bonds7

About 3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline

3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline (PubChem CID 65163543) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline
PubChem CID65163543
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline
SMILESCOc1cc(NCCC2CCCO2)cc(OC)c1OC
InChIInChI=1S/C15H23NO4/c1-17-13-9-11(10-14(18-2)15(13)19-3)16-7-6-12-5-4-8-20-12/h9-10,12,16H,4-8H2,1-3H3
InChIKeySVKJZSSEQMRNPZ-UHFFFAOYSA-N
XLogP2.69
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 63598542
3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 102975836
5-ethoxy-3-N-[2-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80738968
2-(oxolan-2-ylmethylamino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 108994315
4-fluoro-3-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181207
3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline
CID 82867375
N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine
CID 115206789
6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112912558
3,4,5-trimethoxy-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981189
3-N-methyl-5-N-[2-(oxolan-2-yl)ethyl]pyridine-3,5-diamine
CID 104533904
N-[2-(oxolan-2-yl)ethyl]-4-propan-2-ylaniline
CID 63182100
N-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18168436

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline?
The IUPAC name of 3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline (CID 65163543) is 3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline is COc1cc(NCCC2CCCO2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline?
The InChIKey is SVKJZSSEQMRNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-17-13-9-11(10-14(18-2)15(13)19-3)16-7-6-12-5-4-8-20-12/h9-10,12,16H,4-8H2,1-3H3.
What are the key properties of 3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline?
3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline has a molecular weight of 281.35 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline is sourced from PubChem (CID 65163543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).