4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid

C19H29BrN2O6 — CID 2976608

IUPAC4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
SMILESCc1ccc(OCCCCNCCN2CCOCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H27BrN2O2.C2H2O4/c1-15-4-5-17(16(18)14-15)22-11-3-2-6-19-7-8-20-9-12-21-13-10-20;3-1(4)2(5)6/h4-5,14,19H,2-3,6-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyQVKFISVAKZWKKK-UHFFFAOYSA-N
MW461.35 g/mol
LogP1.99
Rot. Bonds9

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

4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid (PubChem CID 2976608) has the molecular formula C19H29BrN2O6 and a molecular weight of 461.35 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
PubChem CID2976608
Molecular FormulaC19H29BrN2O6
Molecular Weight461.35 g/mol
Exact Mass460.12
IUPAC Name4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
SMILESCc1ccc(OCCCCNCCN2CCOCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H27BrN2O2.C2H2O4/c1-15-4-5-17(16(18)14-15)22-11-3-2-6-19-7-8-20-9-12-21-13-10-20;3-1(4)2(5)6/h4-5,14,19H,2-3,6-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyQVKFISVAKZWKKK-UHFFFAOYSA-N
XLogP1.99
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 51.99
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

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
1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
CID 2922843
2-(2-bromo-4-methylphenoxy)-N-(3-morpholin-4-ylpropyl)acetamide
CID 5146954
1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid
CID 16614087
4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
CID 2977574
4-[4-(2,5-dimethylphenoxy)butyl]morpholine
CID 2245898
4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2296576
1-[2-(2,4-dimethylphenoxy)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 112973612
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
N-[(3-methylphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;oxalic acid
CID 17053091

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid?
The IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid (CID 2976608) is 4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid.
What is the SMILES notation for 4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid?
The canonical SMILES for 4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid is Cc1ccc(OCCCCNCCN2CCOCC2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid?
The InChIKey is QVKFISVAKZWKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O2.C2H2O4/c1-15-4-5-17(16(18)14-15)22-11-3-2-6-19-7-8-20-9-12-21-13-10-20;3-1(4)2(5)6/h4-5,14,19H,2-3,6-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid?
4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid has a molecular weight of 461.35 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid is sourced from PubChem (CID 2976608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).