4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid

C20H33NO6 — CID 2923242

IUPAC4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid
SMILESCOCCNCCCCOc1ccc(C(C)(C)C)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C18H31NO2.C2H2O4/c1-15-14-16(18(2,3)4)8-9-17(15)21-12-7-6-10-19-11-13-20-5;3-1(4)2(5)6/h8-9,14,19H,6-7,10-13H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyBYORZMRGYQQPAO-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.84
Rot. Bonds9

About 4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid

4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid (PubChem CID 2923242) has the molecular formula C20H33NO6 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid
PubChem CID2923242
Molecular FormulaC20H33NO6
Molecular Weight383.49 g/mol
Exact Mass383.23
IUPAC Name4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid
SMILESCOCCNCCCCOc1ccc(C(C)(C)C)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C18H31NO2.C2H2O4/c1-15-14-16(18(2,3)4)8-9-17(15)21-12-7-6-10-19-11-13-20-5;3-1(4)2(5)6/h8-9,14,19H,6-7,10-13H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyBYORZMRGYQQPAO-UHFFFAOYSA-N
XLogP2.84
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.84
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-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2922716
N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2297128
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923532
2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid
CID 2923218
N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
CID 2865464
4-(4-tert-butylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 62572894
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
CID 2923350
N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923884
N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923936
N-[2-(3,4-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
CID 2865858

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid?
The IUPAC name of 4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid (CID 2923242) is 4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid.
What is the SMILES notation for 4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid?
The canonical SMILES for 4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid is COCCNCCCCOc1ccc(C(C)(C)C)cc1C.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid?
The InChIKey is BYORZMRGYQQPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2.C2H2O4/c1-15-14-16(18(2,3)4)8-9-17(15)21-12-7-6-10-19-11-13-20-5;3-1(4)2(5)6/h8-9,14,19H,6-7,10-13H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of 4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid?
4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid has a molecular weight of 383.49 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid is sourced from PubChem (CID 2923242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).