3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid

C20H29ClN2O6 — CID 2977284

IUPAC3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid
SMILESC=CCc1cccc(Cl)c1OCCCNCCN1CCOCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H27ClN2O2.C2H2O4/c1-2-5-16-6-3-7-17(19)18(16)23-13-4-8-20-9-10-21-11-14-22-15-12-21;3-1(4)2(5)6/h2-3,6-7,20H,1,4-5,8-15H2;(H,3,4)(H,5,6)
InChIKeyRLSWGCLWLJTCKT-UHFFFAOYSA-N
MW428.91 g/mol
LogP1.91
Rot. Bonds10

About 3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid

3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid (PubChem CID 2977284) has the molecular formula C20H29ClN2O6 and a molecular weight of 428.91 g/mol. Its IUPAC name is 3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid
PubChem CID2977284
Molecular FormulaC20H29ClN2O6
Molecular Weight428.91 g/mol
Exact Mass428.17
IUPAC Name3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid
SMILESC=CCc1cccc(Cl)c1OCCCNCCN1CCOCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H27ClN2O2.C2H2O4/c1-2-5-16-6-3-7-17(19)18(16)23-13-4-8-20-9-10-21-11-14-22-15-12-21;3-1(4)2(5)6/h2-3,6-7,20H,1,4-5,8-15H2;(H,3,4)(H,5,6)
InChIKeyRLSWGCLWLJTCKT-UHFFFAOYSA-N
XLogP1.91
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 51.91
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

1-[2-(2-chloro-6-prop-2-enylphenoxy)ethyl]piperazine;oxalic acid
CID 2944629
4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
CID 2977574
4-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]morpholin-4-ium
CID 7379875
1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid
CID 16614206
4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
CID 2976608
oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane
CID 2944028
2-(2-chlorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 17217479
N-[(2-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;oxalic acid
CID 17053127
3-chloro-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 71690241
1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid
CID 118402250
3-morpholin-4-yl-N-[(2-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 2214046
2-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 799090

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid?
The IUPAC name of 3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid (CID 2977284) is 3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid.
What is the SMILES notation for 3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid?
The canonical SMILES for 3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid is C=CCc1cccc(Cl)c1OCCCNCCN1CCOCC1.O=C(O)C(=O)O.
What is the InChIKey of 3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid?
The InChIKey is RLSWGCLWLJTCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2.C2H2O4/c1-2-5-16-6-3-7-17(19)18(16)23-13-4-8-20-9-10-21-11-14-22-15-12-21;3-1(4)2(5)6/h2-3,6-7,20H,1,4-5,8-15H2;(H,3,4)(H,5,6).
What are the key properties of 3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid?
3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid has a molecular weight of 428.91 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid is sourced from PubChem (CID 2977284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).