4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid

C16H22BrNO5 — CID 2923255

IUPAC4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid
SMILESC=CCNCCCCOc1ccc(Br)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C14H20BrNO.C2H2O4/c1-3-8-16-9-4-5-10-17-14-7-6-13(15)11-12(14)2;3-1(4)2(5)6/h3,6-7,11,16H,1,4-5,8-10H2,2H3;(H,3,4)(H,5,6)
InChIKeyVWCJSONVXHULRN-UHFFFAOYSA-N
MW388.26 g/mol
LogP2.85
Rot. Bonds8

About 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid

4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid (PubChem CID 2923255) has the molecular formula C16H22BrNO5 and a molecular weight of 388.26 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid
PubChem CID2923255
Molecular FormulaC16H22BrNO5
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC Name4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid
SMILESC=CCNCCCCOc1ccc(Br)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C14H20BrNO.C2H2O4/c1-3-8-16-9-4-5-10-17-14-7-6-13(15)11-12(14)2;3-1(4)2(5)6/h3,6-7,11,16H,1,4-5,8-10H2,2H3;(H,3,4)(H,5,6)
InChIKeyVWCJSONVXHULRN-UHFFFAOYSA-N
XLogP2.85
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid?
The IUPAC name of 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid (CID 2923255) is 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid.
What is the SMILES notation for 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid?
The canonical SMILES for 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid is C=CCNCCCCOc1ccc(Br)cc1C.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid?
The InChIKey is VWCJSONVXHULRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO.C2H2O4/c1-3-8-16-9-4-5-10-17-14-7-6-13(15)11-12(14)2;3-1(4)2(5)6/h3,6-7,11,16H,1,4-5,8-10H2,2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid?
4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid has a molecular weight of 388.26 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2923255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).