N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid

C19H27ClN2O6 — CID 2977639

IUPACN-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCNCCN1CCOCC1.O=C(O)C(=O)O
InChIInChI=1S/C17H25ClN2O2.C2H2O4/c1-2-3-15-14-16(18)4-5-17(15)22-11-7-19-6-8-20-9-12-21-13-10-20;3-1(4)2(5)6/h2,4-5,14,19H,1,3,6-13H2;(H,3,4)(H,5,6)
InChIKeyJYXGODPWBVGZPY-UHFFFAOYSA-N
MW414.89 g/mol
LogP1.52
Rot. Bonds9

About N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid

N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid (PubChem CID 2977639) has the molecular formula C19H27ClN2O6 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid.

Molecular Properties

Compound NameN-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid
PubChem CID2977639
Molecular FormulaC19H27ClN2O6
Molecular Weight414.89 g/mol
Exact Mass414.16
IUPAC NameN-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCNCCN1CCOCC1.O=C(O)C(=O)O
InChIInChI=1S/C17H25ClN2O2.C2H2O4/c1-2-3-15-14-16(18)4-5-17(15)22-11-7-19-6-8-20-9-12-21-13-10-20;3-1(4)2(5)6/h2,4-5,14,19H,1,3,6-13H2;(H,3,4)(H,5,6)
InChIKeyJYXGODPWBVGZPY-UHFFFAOYSA-N
XLogP1.52
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 51.52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

MCPA-dimethylammonium
CID 62420
Mecoprop diolamine salt
CID 62405
N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine oxalate
CID 2934159
1-[(4-Chloro-2-methylphenoxy)acetyl]-4-methylpiperazine
CID 774163
N-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986840
4-[2-[5-Chloro-2-(2-phenylethoxy)phenyl]ethyl]morpholine;oxalic acid
CID 18986847
N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986854
N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986865
N,N-di-n-propyl-4-[5-chloro-2-(2-phenylethoxy)phenyl]butylamine oxalate
CID 18986873
4-[3-(2-Chloro-6-methylphenoxy)propyl]morpholine oxalate
CID 2853099
{2-[2-(4-Chloro-3-methylphenoxy)ethoxy]ethyl}(2-methoxyethyl)amine oxalate
CID 2869738
1-{2-[2-(2-Chloro-4,6-dimethylphenoxy)ethoxy]ethyl}-4-methylpiperazine oxalate
CID 2888760

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid?
The IUPAC name of N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid (CID 2977639) is N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid.
What is the SMILES notation for N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid?
The canonical SMILES for N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid is C=CCc1cc(Cl)ccc1OCCNCCN1CCOCC1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid?
The InChIKey is JYXGODPWBVGZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2.C2H2O4/c1-2-3-15-14-16(18)4-5-17(15)22-11-7-19-6-8-20-9-12-21-13-10-20;3-1(4)2(5)6/h2,4-5,14,19H,1,3,6-13H2;(H,3,4)(H,5,6).
What are the key properties of N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid?
N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid has a molecular weight of 414.89 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-morpholin-4-ylethanamine;oxalic acid is sourced from PubChem (CID 2977639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).