N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid

C20H32ClNO6 — CID 2922498

IUPACN-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid
SMILESCC(C)(C)NCCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C18H30ClNO2.C2H2O4/c1-17(2,3)15-13-14(19)7-8-16(15)22-12-11-21-10-9-20-18(4,5)6;3-1(4)2(5)6/h7-8,13,20H,9-12H2,1-6H3;(H,3,4)(H,5,6)
InChIKeyVYOSGQRBBHNTRY-UHFFFAOYSA-N
MW417.93 g/mol
LogP3.58
Rot. Bonds7

About N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid

N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid (PubChem CID 2922498) has the molecular formula C20H32ClNO6 and a molecular weight of 417.93 g/mol. Its IUPAC name is N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid
PubChem CID2922498
Molecular FormulaC20H32ClNO6
Molecular Weight417.93 g/mol
Exact Mass417.19
IUPAC NameN-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid
SMILESCC(C)(C)NCCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C18H30ClNO2.C2H2O4/c1-17(2,3)15-13-14(19)7-8-16(15)22-12-11-21-10-9-20-18(4,5)6;3-1(4)2(5)6/h7-8,13,20H,9-12H2,1-6H3;(H,3,4)(H,5,6)
InChIKeyVYOSGQRBBHNTRY-UHFFFAOYSA-N
XLogP3.58
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid?
The IUPAC name of N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid (CID 2922498) is N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid is CC(C)(C)NCCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid?
The InChIKey is VYOSGQRBBHNTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO2.C2H2O4/c1-17(2,3)15-13-14(19)7-8-16(15)22-12-11-21-10-9-20-18(4,5)6;3-1(4)2(5)6/h7-8,13,20H,9-12H2,1-6H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid?
N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid has a molecular weight of 417.93 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid is sourced from PubChem (CID 2922498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).