N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid

C17H27NO6 — CID 2869793

IUPACN-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
SMILESCCCCNCCOCCOc1ccc(C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H25NO2.C2H2O4/c1-3-4-9-16-10-11-17-12-13-18-15-7-5-14(2)6-8-15;3-1(4)2(5)6/h5-8,16H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIGMVQRDEVKGZAY-UHFFFAOYSA-N
MW341.40 g/mol
LogP1.94
Rot. Bonds10

About N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid

N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid (PubChem CID 2869793) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
PubChem CID2869793
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC NameN-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
SMILESCCCCNCCOCCOc1ccc(C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H25NO2.C2H2O4/c1-3-4-9-16-10-11-17-12-13-18-15-7-5-14(2)6-8-15;3-1(4)2(5)6/h5-8,16H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIGMVQRDEVKGZAY-UHFFFAOYSA-N
XLogP1.94
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.94
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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Related Compounds

2-(butylamino)ethyl 2-(4-methylphenoxy)acetate
CID 82532372
N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
CID 2922395
3-methoxy-N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]propan-1-amine
CID 2869969
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
N-[2-(2-phenoxyethoxy)ethyl]hexan-1-amine
CID 62564835
N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
CID 2869886
3-(4-methylphenoxy)-N-propylpropan-1-amine
CID 29015066
N-[2-[2-(4-fluorophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
CID 2869912
N-ethyl-2-[3-(4-methylphenoxy)propoxy]ethanamine
CID 82353114
2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid
CID 2869727

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid (CID 2869793) is N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid is CCCCNCCOCCOc1ccc(C)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
The InChIKey is IGMVQRDEVKGZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2.C2H2O4/c1-3-4-9-16-10-11-17-12-13-18-15-7-5-14(2)6-8-15;3-1(4)2(5)6/h5-8,16H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid has a molecular weight of 341.40 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid is sourced from PubChem (CID 2869793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).