3-butoxy-5-methoxyaniline;tert-butyl formate

C16H27NO4 — CID 142476990

IUPAC3-butoxy-5-methoxyaniline;tert-butyl formate
SMILESCC(C)(C)OC=O.CCCCOc1cc(N)cc(OC)c1
InChIInChI=1S/C11H17NO2.C5H10O2/c1-3-4-5-14-11-7-9(12)6-10(8-11)13-2;1-5(2,3)7-4-6/h6-8H,3-5,12H2,1-2H3;4H,1-3H3
InChIKeyLAFFLUCBPLTUGT-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.41
Rot. Bonds6

About 3-butoxy-5-methoxyaniline;tert-butyl formate

3-butoxy-5-methoxyaniline;tert-butyl formate (PubChem CID 142476990) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-butoxy-5-methoxyaniline;tert-butyl formate.

Molecular Properties

Compound Name3-butoxy-5-methoxyaniline;tert-butyl formate
PubChem CID142476990
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name3-butoxy-5-methoxyaniline;tert-butyl formate
SMILESCC(C)(C)OC=O.CCCCOc1cc(N)cc(OC)c1
InChIInChI=1S/C11H17NO2.C5H10O2/c1-3-4-5-14-11-7-9(12)6-10(8-11)13-2;1-5(2,3)7-4-6/h6-8H,3-5,12H2,1-2H3;4H,1-3H3
InChIKeyLAFFLUCBPLTUGT-UHFFFAOYSA-N
XLogP3.41
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-methoxyaniline;tert-butyl formate?
The IUPAC name of 3-butoxy-5-methoxyaniline;tert-butyl formate (CID 142476990) is 3-butoxy-5-methoxyaniline;tert-butyl formate.
What is the SMILES notation for 3-butoxy-5-methoxyaniline;tert-butyl formate?
The canonical SMILES for 3-butoxy-5-methoxyaniline;tert-butyl formate is CC(C)(C)OC=O.CCCCOc1cc(N)cc(OC)c1.
What is the InChIKey of 3-butoxy-5-methoxyaniline;tert-butyl formate?
The InChIKey is LAFFLUCBPLTUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2.C5H10O2/c1-3-4-5-14-11-7-9(12)6-10(8-11)13-2;1-5(2,3)7-4-6/h6-8H,3-5,12H2,1-2H3;4H,1-3H3.
What are the key properties of 3-butoxy-5-methoxyaniline;tert-butyl formate?
3-butoxy-5-methoxyaniline;tert-butyl formate has a molecular weight of 297.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-methoxyaniline;tert-butyl formate is sourced from PubChem (CID 142476990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).