4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid

C19H28Cl2N2O6 — CID 2977574

IUPAC4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
SMILESCc1cc(Cl)cc(Cl)c1OCCCCNCCN1CCOCC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26Cl2N2O2.C2H2O4/c1-14-12-15(18)13-16(19)17(14)23-9-3-2-4-20-5-6-21-7-10-22-11-8-21;3-1(4)2(5)6/h12-13,20H,2-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyRGGZHDWCOXTWRU-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.54
Rot. Bonds9

About 4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid

4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid (PubChem CID 2977574) has the molecular formula C19H28Cl2N2O6 and a molecular weight of 451.35 g/mol. Its IUPAC name is 4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
PubChem CID2977574
Molecular FormulaC19H28Cl2N2O6
Molecular Weight451.35 g/mol
Exact Mass450.13
IUPAC Name4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
SMILESCc1cc(Cl)cc(Cl)c1OCCCCNCCN1CCOCC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26Cl2N2O2.C2H2O4/c1-14-12-15(18)13-16(19)17(14)23-9-3-2-4-20-5-6-21-7-10-22-11-8-21;3-1(4)2(5)6/h12-13,20H,2-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyRGGZHDWCOXTWRU-UHFFFAOYSA-N
XLogP2.54
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.54
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

4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
CID 2976608
4-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]morpholine
CID 872206
4-[4-(2,4-dichloro-6-methylphenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
CID 2935404
3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid
CID 2977284
4-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]morpholine
CID 869403
4-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]morpholine
CID 2995112
4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid
CID 2924016
4-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]morpholine
CID 2299958
4-(4-chloro-2-methylphenoxy)-N-(2-morpholin-4-ylethyl)butanamide
CID 3148041
5-(2-morpholin-4-ylethylamino)pentanoic acid
CID 103235757
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
4-(2,4-dichlorophenoxy)-N-(2-morpholin-4-ylethyl)butanamide
CID 4156120

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid?
The IUPAC name of 4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid (CID 2977574) is 4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid.
What is the SMILES notation for 4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid?
The canonical SMILES for 4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid is Cc1cc(Cl)cc(Cl)c1OCCCCNCCN1CCOCC1.O=C(O)C(=O)O.
What is the InChIKey of 4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid?
The InChIKey is RGGZHDWCOXTWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N2O2.C2H2O4/c1-14-12-15(18)13-16(19)17(14)23-9-3-2-4-20-5-6-21-7-10-22-11-8-21;3-1(4)2(5)6/h12-13,20H,2-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid?
4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid has a molecular weight of 451.35 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid is sourced from PubChem (CID 2977574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).