N-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid

C22H29NO5 — CID 2934080

IUPACN-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid
SMILESCCc1ccc(OCCCCN(C)Cc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO.C2H2O4/c1-3-18-11-13-20(14-12-18)22-16-8-7-15-21(2)17-19-9-5-4-6-10-19;3-1(4)2(5)6/h4-6,9-14H,3,7-8,15-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLCBXOGGHAKSYDE-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.70
Rot. Bonds9

About N-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid

N-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid (PubChem CID 2934080) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid
PubChem CID2934080
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC NameN-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid
SMILESCCc1ccc(OCCCCN(C)Cc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO.C2H2O4/c1-3-18-11-13-20(14-12-18)22-16-8-7-15-21(2)17-19-9-5-4-6-10-19;3-1(4)2(5)6/h4-6,9-14H,3,7-8,15-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLCBXOGGHAKSYDE-UHFFFAOYSA-N
XLogP3.70
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(4-Benzylphenoxy)propyl]-N-Methyl-Beta-Alanine
CID 9820434
N-[2-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986926
1-[(4-Nonoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 127037695
Ethyl 1-(3-phenoxybenzyl)-4-piperidinecarboxylate
CID 792361
1-[2-(4-Methylphenoxy)ethyl]pyrrolidine oxalate
CID 2847975
1-[4-(2,5-Dimethylphenoxy)butyl]piperidine oxalate
CID 2848306
N-benzyl-2-(2,4-dimethylphenoxy)ethanamine oxalate
CID 2923269
N-benzyl-2-(mesityloxy)ethanamine oxalate
CID 2934119
N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine oxalate
CID 2934712
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9141221
1-(3-Fluoro-benzyl)-4-(3-methoxy-benzyl)-piperazine
CID 17367009
[2-(4-Fluoro-phenyl)-ethyl]-(2-methoxy-benzyl)-amine
CID 17367751

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid?
The IUPAC name of N-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid (CID 2934080) is N-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid.
What is the SMILES notation for N-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid?
The canonical SMILES for N-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid is CCc1ccc(OCCCCN(C)Cc2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid?
The InChIKey is LCBXOGGHAKSYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO.C2H2O4/c1-3-18-11-13-20(14-12-18)22-16-8-7-15-21(2)17-19-9-5-4-6-10-19;3-1(4)2(5)6/h4-6,9-14H,3,7-8,15-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid?
N-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid has a molecular weight of 387.48 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-ethylphenoxy)-N-methylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2934080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).