N-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid

C18H29NO7 — CID 2935234

IUPACN-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCOCCOc1ccc(C)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C16H27NO3.C2H2O4/c1-5-14(3)17-8-9-19-10-11-20-15-7-6-13(2)12-16(15)18-4;3-1(4)2(5)6/h6-7,12,14,17H,5,8-11H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVBFYAHIROAVOLU-UHFFFAOYSA-N
MW371.43 g/mol
LogP1.94
Rot. Bonds10

About N-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid

N-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid (PubChem CID 2935234) has the molecular formula C18H29NO7 and a molecular weight of 371.43 g/mol. Its IUPAC name is N-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid
PubChem CID2935234
Molecular FormulaC18H29NO7
Molecular Weight371.43 g/mol
Exact Mass371.19
IUPAC NameN-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCOCCOc1ccc(C)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C16H27NO3.C2H2O4/c1-5-14(3)17-8-9-19-10-11-20-15-7-6-13(2)12-16(15)18-4;3-1(4)2(5)6/h6-7,12,14,17H,5,8-11H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVBFYAHIROAVOLU-UHFFFAOYSA-N
XLogP1.94
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid?
The IUPAC name of N-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid (CID 2935234) is N-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid is CCC(C)NCCOCCOc1ccc(C)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid?
The InChIKey is VBFYAHIROAVOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3.C2H2O4/c1-5-14(3)17-8-9-19-10-11-20-15-7-6-13(2)12-16(15)18-4;3-1(4)2(5)6/h6-7,12,14,17H,5,8-11H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid?
N-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid has a molecular weight of 371.43 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid is sourced from PubChem (CID 2935234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).