N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid

C19H28ClNO6 — CID 2924169

IUPACN-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid
SMILESC=CCNCCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C17H26ClNO2.C2H2O4/c1-5-8-19-9-10-20-11-12-21-16-7-6-14(18)13-15(16)17(2,3)4;3-1(4)2(5)6/h5-7,13,19H,1,8-12H2,2-4H3;(H,3,4)(H,5,6)
InChIKeyYMHNLOGQNWJKNF-UHFFFAOYSA-N
MW401.89 g/mol
LogP2.96
Rot. Bonds9

About N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid

N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid (PubChem CID 2924169) has the molecular formula C19H28ClNO6 and a molecular weight of 401.89 g/mol. Its IUPAC name is N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid
PubChem CID2924169
Molecular FormulaC19H28ClNO6
Molecular Weight401.89 g/mol
Exact Mass401.16
IUPAC NameN-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid
SMILESC=CCNCCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C17H26ClNO2.C2H2O4/c1-5-8-19-9-10-20-11-12-21-16-7-6-14(18)13-15(16)17(2,3)4;3-1(4)2(5)6/h5-7,13,19H,1,8-12H2,2-4H3;(H,3,4)(H,5,6)
InChIKeyYMHNLOGQNWJKNF-UHFFFAOYSA-N
XLogP2.96
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.96
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'}, {'alert_name': 'isolated_alkene', '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]prop-2-en-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid (CID 2924169) is N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid is C=CCNCCOCCOc1ccc(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]prop-2-en-1-amine;oxalic acid?
The InChIKey is YMHNLOGQNWJKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2.C2H2O4/c1-5-8-19-9-10-20-11-12-21-16-7-6-14(18)13-15(16)17(2,3)4;3-1(4)2(5)6/h5-7,13,19H,1,8-12H2,2-4H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid?
N-[2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid has a molecular weight of 401.89 g/mol, XLogP of 2.96, 9 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]prop-2-en-1-amine;oxalic acid is sourced from PubChem (CID 2924169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).