2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid

C18H27NO6 — CID 2922603

IUPAC2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid
SMILESC=CCc1cc(C)ccc1OCCCCNCCO.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO2.C2H2O4/c1-3-6-15-13-14(2)7-8-16(15)19-12-5-4-9-17-10-11-18;3-1(4)2(5)6/h3,7-8,13,17-18H,1,4-6,9-12H2,2H3;(H,3,4)(H,5,6)
InChIKeyDYTDJSRZALHOPT-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.62
Rot. Bonds10

About 2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid

2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid (PubChem CID 2922603) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid.

Molecular Properties

Compound Name2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid
PubChem CID2922603
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid
SMILESC=CCc1cc(C)ccc1OCCCCNCCO.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO2.C2H2O4/c1-3-6-15-13-14(2)7-8-16(15)19-12-5-4-9-17-10-11-18;3-1(4)2(5)6/h3,7-8,13,17-18H,1,4-6,9-12H2,2H3;(H,3,4)(H,5,6)
InChIKeyDYTDJSRZALHOPT-UHFFFAOYSA-N
XLogP1.62
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.62
H-Bond Donors ≤ 54
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-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine
CID 2581626
N'-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]ethane-1,2-diamine
CID 2297543
2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid
CID 2923218
1-[2-(4-methyl-2-prop-2-enylphenoxy)ethyl]pyrrolidine;oxalic acid
CID 2924381
N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid
CID 2923994
4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid
CID 2923122
2-[3-(4-methyl-2-phenylphenoxy)propylamino]ethanol
CID 70495492
3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid
CID 2922806
5-[2-(ethylaminomethyl)-4-methylphenoxy]pentan-1-ol
CID 55204167
1-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]imidazole
CID 2923427
2-[2-(2-chloro-4-methylphenoxy)ethylamino]ethanol
CID 2262928
3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid
CID 57167288

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid?
The IUPAC name of 2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid (CID 2922603) is 2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid.
What is the SMILES notation for 2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid?
The canonical SMILES for 2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid is C=CCc1cc(C)ccc1OCCCCNCCO.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid?
The InChIKey is DYTDJSRZALHOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.C2H2O4/c1-3-6-15-13-14(2)7-8-16(15)19-12-5-4-9-17-10-11-18;3-1(4)2(5)6/h3,7-8,13,17-18H,1,4-6,9-12H2,2H3;(H,3,4)(H,5,6).
What are the key properties of 2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid?
2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid has a molecular weight of 353.42 g/mol, XLogP of 1.62, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid is sourced from PubChem (CID 2922603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).