N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid

C21H35NO7 — CID 2923884

IUPACN-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCOCCOc1cc(C)ccc1C(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C19H33NO3.C2H2O4/c1-16-7-8-17(19(2,3)4)18(15-16)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)
InChIKeySQNPEDMTRRBMTA-UHFFFAOYSA-N
MW413.51 g/mol
LogP2.47
Rot. Bonds11

About N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid

N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid (PubChem CID 2923884) has the molecular formula C21H35NO7 and a molecular weight of 413.51 g/mol. Its IUPAC name is N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
PubChem CID2923884
Molecular FormulaC21H35NO7
Molecular Weight413.51 g/mol
Exact Mass413.24
IUPAC NameN-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCOCCOc1cc(C)ccc1C(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C19H33NO3.C2H2O4/c1-16-7-8-17(19(2,3)4)18(15-16)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)
InChIKeySQNPEDMTRRBMTA-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

3-(2-tert-butyl-5-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2300142
N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2922716
N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
CID 2865464
N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2869977
N-[2-[2-(2,5-dimethylphenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid
CID 2869640
3-methoxy-N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]propan-1-amine
CID 2869969
4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid
CID 2923242
N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 55196770
5-(2-tert-butyl-5-methylphenoxy)-N-ethylpentan-1-amine
CID 63492667
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 20988325
N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2869711
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid
CID 44782341

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid (CID 2923884) is N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid is COCCCNCCOCCOc1cc(C)ccc1C(C)(C)C.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The InChIKey is SQNPEDMTRRBMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3.C2H2O4/c1-16-7-8-17(19(2,3)4)18(15-16)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-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
N-[2-[2-(2-tert-butyl-5-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-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid is sourced from PubChem (CID 2923884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).