N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid

C21H35NO7 — CID 2922716

IUPACN-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCOCCOc1ccc(C(C)(C)C)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C19H33NO3.C2H2O4/c1-16-15-17(19(2,3)4)7-8-18(16)23-14-13-22-12-10-20-9-6-11-21-5;3-1(4)2(5)6/h7-8,15,20H,6,9-14H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyFHMQPDROAFMEDA-UHFFFAOYSA-N
MW413.51 g/mol
LogP2.47
Rot. Bonds11

About N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid

N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid (PubChem CID 2922716) has the molecular formula C21H35NO7 and a molecular weight of 413.51 g/mol. Its IUPAC name is N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
PubChem CID2922716
Molecular FormulaC21H35NO7
Molecular Weight413.51 g/mol
Exact Mass413.24
IUPAC NameN-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCOCCOc1ccc(C(C)(C)C)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C19H33NO3.C2H2O4/c1-16-15-17(19(2,3)4)7-8-18(16)23-14-13-22-12-10-20-9-6-11-21-5;3-1(4)2(5)6/h7-8,15,20H,6,9-14H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyFHMQPDROAFMEDA-UHFFFAOYSA-N
XLogP2.47
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid
CID 2923242
N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2297128
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]-3-methoxypropan-1-amine;oxalic acid
CID 2923532
N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2869977
2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2297274
N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2869711
N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
CID 2865464
4-tert-butyl-1-[2-(2-chloroethoxy)ethoxy]-2-methylbenzene
CID 63664014
1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 2924003
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923936

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid (CID 2922716) is N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid is COCCCNCCOCCOc1ccc(C(C)(C)C)cc1C.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The InChIKey is FHMQPDROAFMEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3.C2H2O4/c1-16-15-17(19(2,3)4)7-8-18(16)23-14-13-22-12-10-20-9-6-11-21-5;3-1(4)2(5)6/h7-8,15,20H,6,9-14H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid has a molecular weight of 413.51 g/mol, XLogP of 2.47, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid is sourced from PubChem (CID 2922716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).