N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid

C18H29NO6 — CID 2922395

IUPACN-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
SMILESCCCCNCCOCCOc1cccc(CC)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H27NO2.C2H2O4/c1-3-5-9-17-10-11-18-12-13-19-16-8-6-7-15(4-2)14-16;3-1(4)2(5)6/h6-8,14,17H,3-5,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRWRYWQNKGFJDDW-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.19
Rot. Bonds11

About N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid

N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid (PubChem CID 2922395) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
PubChem CID2922395
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC NameN-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
SMILESCCCCNCCOCCOc1cccc(CC)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H27NO2.C2H2O4/c1-3-5-9-17-10-11-18-12-13-19-16-8-6-7-15(4-2)14-16;3-1(4)2(5)6/h6-8,14,17H,3-5,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRWRYWQNKGFJDDW-UHFFFAOYSA-N
XLogP2.19
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.19
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

N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid
CID 2923948
N-[2-[2-(3-ethoxyphenoxy)ethoxy]ethyl]butan-1-amine
CID 2299444
N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
CID 2869793
N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid
CID 2924091
5-(3-ethylphenoxy)-N-propylpentan-1-amine
CID 62449956
3-(3-ethylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62599161
N-[2-(2-phenoxyethoxy)ethyl]hexan-1-amine
CID 62564835
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
CID 2869886
N'-[4-(3-ethylphenoxy)butyl]ethane-1,2-diamine
CID 2299706
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid (CID 2922395) is N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid is CCCCNCCOCCOc1cccc(CC)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
The InChIKey is RWRYWQNKGFJDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2.C2H2O4/c1-3-5-9-17-10-11-18-12-13-19-16-8-6-7-15(4-2)14-16;3-1(4)2(5)6/h6-8,14,17H,3-5,9-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid has a molecular weight of 355.43 g/mol, XLogP of 2.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid is sourced from PubChem (CID 2922395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).