N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid

C19H29NO6 — CID 2922848

IUPACN-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid
SMILESC=CCNCCOCCOc1cc(C(C)C)ccc1C.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO2.C2H2O4/c1-5-8-18-9-10-19-11-12-20-17-13-16(14(2)3)7-6-15(17)4;3-1(4)2(5)6/h5-7,13-14,18H,1,8-12H2,2-4H3;(H,3,4)(H,5,6)
InChIKeyYBKLYVAERLBRHN-UHFFFAOYSA-N
MW367.44 g/mol
LogP2.45
Rot. Bonds10

About N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid

N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid (PubChem CID 2922848) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid
PubChem CID2922848
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC NameN-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid
SMILESC=CCNCCOCCOc1cc(C(C)C)ccc1C.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO2.C2H2O4/c1-5-8-18-9-10-19-11-12-20-17-13-16(14(2)3)7-6-15(17)4;3-1(4)2(5)6/h5-7,13-14,18H,1,8-12H2,2-4H3;(H,3,4)(H,5,6)
InChIKeyYBKLYVAERLBRHN-UHFFFAOYSA-N
XLogP2.45
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.45
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2276634
N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]butan-1-amine
CID 2276631
N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid
CID 2934388
1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]imidazole;oxalic acid
CID 44828386
2-(2-methoxyethoxy)-1-methyl-4-propan-2-ylbenzene
CID 112722468
N-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine
CID 2581106
2-[2-(3-methoxypropoxy)ethoxy]-1-methyl-4-propan-2-ylbenzene
CID 103184405
2-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-1-methyl-4-propan-2-ylbenzene
CID 2283913
2-(methylamino)-4-(2-methyl-5-propan-2-ylphenoxy)butanamide
CID 55145298
N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)ethanamine
CID 61035897
1-methyl-4-propan-2-yl-2-propoxybenzene
CID 78907679
N-methyl-3-(2-methyl-5-propan-2-ylphenoxy)propan-1-amine
CID 61036143

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid (CID 2922848) is N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid is C=CCNCCOCCOc1cc(C(C)C)ccc1C.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid?
The InChIKey is YBKLYVAERLBRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.C2H2O4/c1-5-8-18-9-10-19-11-12-20-17-13-16(14(2)3)7-6-15(17)4;3-1(4)2(5)6/h5-7,13-14,18H,1,8-12H2,2-4H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid?
N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid has a molecular weight of 367.44 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid is sourced from PubChem (CID 2922848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).