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

C15H25NO4 — CID 106451208

IUPAC3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline
SMILESCOc1cc(NCCOCC(C)C)cc(OC)c1OC
InChIInChI=1S/C15H25NO4/c1-11(2)10-20-7-6-16-12-8-13(17-3)15(19-5)14(9-12)18-4/h8-9,11,16H,6-7,10H2,1-5H3
InChIKeyBJDOCOLURHBRPD-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.80
Rot. Bonds9

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

3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline (PubChem CID 106451208) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline
PubChem CID106451208
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline
SMILESCOc1cc(NCCOCC(C)C)cc(OC)c1OC
InChIInChI=1S/C15H25NO4/c1-11(2)10-20-7-6-16-12-8-13(17-3)15(19-5)14(9-12)18-4/h8-9,11,16H,6-7,10H2,1-5H3
InChIKeyBJDOCOLURHBRPD-UHFFFAOYSA-N
XLogP2.80
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116500691
5-chloro-2-methoxy-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451352
2-(3,4,5-trimethoxyanilino)ethanol
CID 28571961
3,4,5-trimethoxy-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409297
3-(3,4,5-trimethoxyanilino)propane-1-thiol
CID 115224657
N-hexyl-3,4,5-trimethoxyaniline
CID 28876878
4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine
CID 106751223
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584563
N-cyclopropyl-N'-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine
CID 115206789
1-N,2-N-bis[2-(2-methylpropoxy)ethyl]benzene-1,2-diamine
CID 22457316
N-(2-methylpropoxy)-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 82711410
1-(3,4-dimethoxyphenyl)-N-[2-(2-methylpropoxy)ethyl]propan-2-amine
CID 115713699

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline?
The IUPAC name of 3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline (CID 106451208) is 3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline is COc1cc(NCCOCC(C)C)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline?
The InChIKey is BJDOCOLURHBRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-11(2)10-20-7-6-16-12-8-13(17-3)15(19-5)14(9-12)18-4/h8-9,11,16H,6-7,10H2,1-5H3.
What are the key properties of 3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline?
3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline has a molecular weight of 283.37 g/mol, XLogP of 2.80, 9 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-(2-methylpropoxy)ethyl]aniline is sourced from PubChem (CID 106451208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).